N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide

C31H29F3N4O2 — CID 163229649

About N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide

N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide (PubChem CID 163229649) has the molecular formula C31H29F3N4O2 and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide
• PubChem CID: 163229649
• Molecular Formula: C31H29F3N4O2
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.22
• IUPAC Name: N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide
• SMILES: O=C(Cc1cccc(NC(=O)c2ccccc2)c1)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1
• InChI: InChI=1S/C31H29F3N4O2/c32-31(33,34)28-19-27(25-14-4-5-15-26(25)38-28)35-23-12-7-13-24(18-23)36-29(39)17-20-8-6-11-22(16-20)37-30(40)21-9-2-1-3-10-21/h1-6,8-11,14-16,19,23-24H,7,12-13,17-18H2,(H,35,38)(H,36,39)(H,37,40)/t23-,24+/m0/s1
• InChIKey: JAJPECFCZXBBJM-BJKOFHAPSA-N
• XLogP: 6.59
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide?

The IUPAC name of N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide (CID 163229649) is N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide.

What is the SMILES notation for N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide?

The canonical SMILES for N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide is O=C(Cc1cccc(NC(=O)c2ccccc2)c1)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1.

What is the InChIKey of N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide?

The InChIKey is JAJPECFCZXBBJM-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H29F3N4O2/c32-31(33,34)28-19-27(25-14-4-5-15-26(25)38-28)35-23-12-7-13-24(18-23)36-29(39)17-20-8-6-11-22(16-20)37-30(40)21-9-2-1-3-10-21/h1-6,8-11,14-16,19,23-24H,7,12-13,17-18H2,(H,35,38)(H,36,39)(H,37,40)/t23-,24+/m0/s1.

What are the key properties of N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide?

N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide has a molecular weight of 546.59 g/mol, XLogP of 6.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide is sourced from PubChem (CID 163229649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).