ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate

C31H35F6N3O2 — CID 11635707

IUPACethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate
SMILESCCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCCC1
InChIInChI=1S/C31H35F6N3O2/c1-3-39(18-21-10-6-5-7-11-21)28-24(16-23-12-8-9-13-27(23)38-28)20-40(29(41)42-4-2)19-22-14-25(30(32,33)34)17-26(15-22)31(35,36)37/h8-9,12-17,21H,3-7,10-11,18-20H2,1-2H3
InChIKeyPENFZVSMRPVDDO-UHFFFAOYSA-N
MW595.63 g/mol
LogP8.84
Rot. Bonds9

About ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate

ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate (PubChem CID 11635707) has the molecular formula C31H35F6N3O2 and a molecular weight of 595.63 g/mol. Its IUPAC name is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate
PubChem CID11635707
Molecular FormulaC31H35F6N3O2
Molecular Weight595.63 g/mol
Exact Mass595.26
IUPAC Nameethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate
SMILESCCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCCC1
InChIInChI=1S/C31H35F6N3O2/c1-3-39(18-21-10-6-5-7-11-21)28-24(16-23-12-8-9-13-27(23)38-28)20-40(29(41)42-4-2)19-22-14-25(30(32,33)34)17-26(15-22)31(35,36)37/h8-9,12-17,21H,3-7,10-11,18-20H2,1-2H3
InChIKeyPENFZVSMRPVDDO-UHFFFAOYSA-N
XLogP8.84
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.63
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate with MolForge

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Related Compounds

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CID 3784173
CID 3784173
CID 993364
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CID 24747782
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CID 11541196
CID 11541196
CID 24720107
CID 24720107
CID 46259330
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CID 46259331
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate (CID 11635707) is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate is CCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCCC1.
What is the InChIKey of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate?
The InChIKey is PENFZVSMRPVDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F6N3O2/c1-3-39(18-21-10-6-5-7-11-21)28-24(16-23-12-8-9-13-27(23)38-28)20-40(29(41)42-4-2)19-22-14-25(30(32,33)34)17-26(15-22)31(35,36)37/h8-9,12-17,21H,3-7,10-11,18-20H2,1-2H3.
What are the key properties of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate?
ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate has a molecular weight of 595.63 g/mol, XLogP of 8.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 11635707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).