N-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide

C39H36F3N5O3 — CID 160957169

IUPACN-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
SMILESCCN1CCN(C(=O)[C@@H](NC(=O)c2ccc3nc(N(C)C(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3c2)c2ccccc2)CC1
InChIInChI=1S/C39H36F3N5O3/c1-3-46-21-23-47(24-22-46)38(50)35(27-9-5-4-6-10-27)44-36(48)29-15-19-33-28(25-29)16-20-34(43-33)45(2)37(49)32-12-8-7-11-31(32)26-13-17-30(18-14-26)39(40,41)42/h4-20,25,35H,3,21-24H2,1-2H3,(H,44,48)/t35-/m0/s1
InChIKeySWNRWNCPJNLJQM-DHUJRADRSA-N
MW679.74 g/mol
LogP6.83
Rot. Bonds8

About N-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide

N-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide (PubChem CID 160957169) has the molecular formula C39H36F3N5O3 and a molecular weight of 679.74 g/mol. Its IUPAC name is N-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
PubChem CID160957169
Molecular FormulaC39H36F3N5O3
Molecular Weight679.74 g/mol
Exact Mass679.28
IUPAC NameN-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
SMILESCCN1CCN(C(=O)[C@@H](NC(=O)c2ccc3nc(N(C)C(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3c2)c2ccccc2)CC1
InChIInChI=1S/C39H36F3N5O3/c1-3-46-21-23-47(24-22-46)38(50)35(27-9-5-4-6-10-27)44-36(48)29-15-19-33-28(25-29)16-20-34(43-33)45(2)37(49)32-12-8-7-11-31(32)26-13-17-30(18-14-26)39(40,41)42/h4-20,25,35H,3,21-24H2,1-2H3,(H,44,48)/t35-/m0/s1
InChIKeySWNRWNCPJNLJQM-DHUJRADRSA-N
XLogP6.83
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.74
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate
CID 59710991
N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 154281432
N-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 157208298
N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 160909901
N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 59711004
N-[2-oxo-1-phenyl-2-(propylamino)ethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide
CID 75022809
N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
CID 91021047
3-methyl-N-[2-oxo-2-(pentan-3-ylamino)-1-phenylethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 91409257
methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate
CID 59711001
N-[2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 42822366
N-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 91510238
N-propan-2-yl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 10277298

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The IUPAC name of N-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide (CID 160957169) is N-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide.
What is the SMILES notation for N-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The canonical SMILES for N-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide is CCN1CCN(C(=O)[C@@H](NC(=O)c2ccc3nc(N(C)C(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3c2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The InChIKey is SWNRWNCPJNLJQM-DHUJRADRSA-N. The full InChI is InChI=1S/C39H36F3N5O3/c1-3-46-21-23-47(24-22-46)38(50)35(27-9-5-4-6-10-27)44-36(48)29-15-19-33-28(25-29)16-20-34(43-33)45(2)37(49)32-12-8-7-11-31(32)26-13-17-30(18-14-26)39(40,41)42/h4-20,25,35H,3,21-24H2,1-2H3,(H,44,48)/t35-/m0/s1.
What are the key properties of N-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
N-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide has a molecular weight of 679.74 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide is sourced from PubChem (CID 160957169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).