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

C31H36F6N4O2S — CID 123720946

IUPACethyl N-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-sulfanylmethyl]carbamate
SMILESCCOC(=O)NC(S)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC1
InChIInChI=1S/C31H36F6N4O2S/c1-3-40(17-20-9-5-6-10-20)27-23(15-22-11-7-8-12-26(22)38-27)19-41(28(44)39-29(42)43-4-2)18-21-13-24(30(32,33)34)16-25(14-21)31(35,36)37/h7-8,11-16,20,28,44H,3-6,9-10,17-19H2,1-2H3,(H,39,42)
InChIKeyDYQKWNKMFYBBTE-UHFFFAOYSA-N
MW642.71 g/mol
LogP8.25
Rot. Bonds11

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

ethyl N-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-sulfanylmethyl]carbamate (PubChem CID 123720946) has the molecular formula C31H36F6N4O2S and a molecular weight of 642.71 g/mol. Its IUPAC name is ethyl N-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-sulfanylmethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-sulfanylmethyl]carbamate
PubChem CID123720946
Molecular FormulaC31H36F6N4O2S
Molecular Weight642.71 g/mol
Exact Mass642.25
IUPAC Nameethyl N-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-sulfanylmethyl]carbamate
SMILESCCOC(=O)NC(S)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC1
InChIInChI=1S/C31H36F6N4O2S/c1-3-40(17-20-9-5-6-10-20)27-23(15-22-11-7-8-12-26(22)38-27)19-41(28(44)39-29(42)43-4-2)18-21-13-24(30(32,33)34)16-25(14-21)31(35,36)37/h7-8,11-16,20,28,44H,3-6,9-10,17-19H2,1-2H3,(H,39,42)
InChIKeyDYQKWNKMFYBBTE-UHFFFAOYSA-N
XLogP8.25
TPSA57.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-sulfanylmethyl]carbamate?
The IUPAC name of ethyl N-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-sulfanylmethyl]carbamate (CID 123720946) is ethyl N-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-sulfanylmethyl]carbamate.
What is the SMILES notation for ethyl N-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-sulfanylmethyl]carbamate?
The canonical SMILES for ethyl N-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-sulfanylmethyl]carbamate is CCOC(=O)NC(S)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC1.
What is the InChIKey of ethyl N-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-sulfanylmethyl]carbamate?
The InChIKey is DYQKWNKMFYBBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F6N4O2S/c1-3-40(17-20-9-5-6-10-20)27-23(15-22-11-7-8-12-26(22)38-27)19-41(28(44)39-29(42)43-4-2)18-21-13-24(30(32,33)34)16-25(14-21)31(35,36)37/h7-8,11-16,20,28,44H,3-6,9-10,17-19H2,1-2H3,(H,39,42).
What are the key properties of ethyl N-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-sulfanylmethyl]carbamate?
ethyl N-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-sulfanylmethyl]carbamate has a molecular weight of 642.71 g/mol, XLogP of 8.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-sulfanylmethyl]carbamate is sourced from PubChem (CID 123720946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).