tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate

C148H173F15N14O8S3 — CID 158940086

IUPACtert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate
SMILESCCCC#Cc1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.CCCCCc1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.CCN(CC1CCCC1)c1nc2ccc(C)cc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC.CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=S)SC.CCOC(=O)NC(=S)N(Cc1cc(C)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC1
InChIInChI=1S/C31H37F3N4O2S.C30H36F3N3O2.C29H34F3N3S2.C29H35F3N2O2.C29H31F3N2O2/c1-4-37(18-22-10-6-7-11-22)28-25(17-24-12-8-9-13-27(24)35-28)20-38(29(41)36-30(39)40-5-2)19-23-14-21(3)15-26(16-23)31(32,33)34;1-5-35(17-22-8-6-7-9-22)28-25(16-24-13-20(2)10-11-27(24)34-28)19-36(29(37)38-4)18-23-12-21(3)14-26(15-23)30(31,32)33;1-4-34(17-21-9-5-6-10-21)27-24(16-23-11-7-8-12-26(23)33-27)19-35(28(36)37-3)18-22-13-20(2)14-25(15-22)29(30,31)32;2*1-6-7-8-12-26-23(17-22-11-9-10-13-25(22)33-26)19-34(27(35)36-28(3,4)5)18-21-14-20(2)15-24(16-21)29(30,31)32/h8-9,12-17,22H,4-7,10-11,18-20H2,1-3H3,(H,36,39,41);10-16,22H,5-9,17-19H2,1-4H3;7-8,11-16,21H,4-6,9-10,17-19H2,1-3H3;9-11,13-17H,6-8,12,18-19H2,1-5H3;9-11,13-17H,6-7,18-19H2,1-5H3
InChIKeyJKDGDLPICSBUQJ-UHFFFAOYSA-N
MW2657.27 g/mol
LogP39.38
Rot. Bonds38

About tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate

tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate (PubChem CID 158940086) has the molecular formula C148H173F15N14O8S3 and a molecular weight of 2657.27 g/mol. Its IUPAC name is tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate.

Molecular Properties

Compound Nametert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate
PubChem CID158940086
Molecular FormulaC148H173F15N14O8S3
Molecular Weight2657.27 g/mol
Exact Mass2655.25
IUPAC Nametert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate
SMILESCCCC#Cc1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.CCCCCc1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.CCN(CC1CCCC1)c1nc2ccc(C)cc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC.CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=S)SC.CCOC(=O)NC(=S)N(Cc1cc(C)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC1
InChIInChI=1S/C31H37F3N4O2S.C30H36F3N3O2.C29H34F3N3S2.C29H35F3N2O2.C29H31F3N2O2/c1-4-37(18-22-10-6-7-11-22)28-25(17-24-12-8-9-13-27(24)35-28)20-38(29(41)36-30(39)40-5-2)19-23-14-21(3)15-26(16-23)31(32,33)34;1-5-35(17-22-8-6-7-9-22)28-25(16-24-13-20(2)10-11-27(24)34-28)19-36(29(37)38-4)18-23-12-21(3)14-26(15-23)30(31,32)33;1-4-34(17-21-9-5-6-10-21)27-24(16-23-11-7-8-12-26(23)33-27)19-35(28(36)37-3)18-22-13-20(2)14-25(15-22)29(30,31)32;2*1-6-7-8-12-26-23(17-22-11-9-10-13-25(22)33-26)19-34(27(35)36-28(3,4)5)18-21-14-20(2)15-24(16-21)29(30,31)32/h8-9,12-17,22H,4-7,10-11,18-20H2,1-3H3,(H,36,39,41);10-16,22H,5-9,17-19H2,1-4H3;7-8,11-16,21H,4-6,9-10,17-19H2,1-3H3;9-11,13-17H,6-8,12,18-19H2,1-5H3;9-11,13-17H,6-7,18-19H2,1-5H3
InChIKeyJKDGDLPICSBUQJ-UHFFFAOYSA-N
XLogP39.38
TPSA207.60 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002657.27
LogP ≤ 539.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate?
The IUPAC name of tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate (CID 158940086) is tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate.
What is the SMILES notation for tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate?
The canonical SMILES for tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate is CCCC#Cc1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.CCCCCc1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.CCN(CC1CCCC1)c1nc2ccc(C)cc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC.CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=S)SC.CCOC(=O)NC(=S)N(Cc1cc(C)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC1.
What is the InChIKey of tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate?
The InChIKey is JKDGDLPICSBUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N4O2S.C30H36F3N3O2.C29H34F3N3S2.C29H35F3N2O2.C29H31F3N2O2/c1-4-37(18-22-10-6-7-11-22)28-25(17-24-12-8-9-13-27(24)35-28)20-38(29(41)36-30(39)40-5-2)19-23-14-21(3)15-26(16-23)31(32,33)34;1-5-35(17-22-8-6-7-9-22)28-25(16-24-13-20(2)10-11-27(24)34-28)19-36(29(37)38-4)18-23-12-21(3)14-26(15-23)30(31,32)33;1-4-34(17-21-9-5-6-10-21)27-24(16-23-11-7-8-12-26(23)33-27)19-35(28(36)37-3)18-22-13-20(2)14-25(15-22)29(30,31)32;2*1-6-7-8-12-26-23(17-22-11-9-10-13-25(22)33-26)19-34(27(35)36-28(3,4)5)18-21-14-20(2)15-24(16-21)29(30,31)32/h8-9,12-17,22H,4-7,10-11,18-20H2,1-3H3,(H,36,39,41);10-16,22H,5-9,17-19H2,1-4H3;7-8,11-16,21H,4-6,9-10,17-19H2,1-3H3;9-11,13-17H,6-8,12,18-19H2,1-5H3;9-11,13-17H,6-7,18-19H2,1-5H3.
What are the key properties of tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate?
tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate has a molecular weight of 2657.27 g/mol, XLogP of 39.38, 38 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pentylquinolin-3-yl)methyl]carbamate;tert-butyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynylquinolin-3-yl)methyl]carbamate;ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate is sourced from PubChem (CID 158940086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).