N-[(1R,3S)-3-ethynyl-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-oxopyrrolidin-1-yl)benzamide

C29H27F3N4O2 — CID 170252020

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

N-[(1R,3S)-3-ethynyl-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 170252020) has the molecular formula C29H27F3N4O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is N-[(1R,3S)-3-ethynyl-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-ethynyl-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 170252020
• Molecular Formula: C29H27F3N4O2
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.21
• IUPAC Name: N-[(1R,3S)-3-ethynyl-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: C#C[C@]1(Nc2cc(C(F)(F)F)nc3ccccc23)CCC[C@@H](NC(=O)c2cccc(N3CCCC3=O)c2)C1
• InChI: InChI=1S/C29H27F3N4O2/c1-2-28(35-24-17-25(29(30,31)32)34-23-12-4-3-11-22(23)24)14-6-9-20(18-28)33-27(38)19-8-5-10-21(16-19)36-15-7-13-26(36)37/h1,3-5,8,10-12,16-17,20H,6-7,9,13-15,18H2,(H,33,38)(H,34,35)/t20-,28+/m1/s1
• InChIKey: BIFDXECASOLWSM-NGOKVRLYSA-N
• XLogP: 5.54
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1R,3S)-3-ethynyl-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-oxopyrrolidin-1-yl)benzamide (CID 170252020) is N-[(1R,3S)-3-ethynyl-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-oxopyrrolidin-1-yl)benzamide.

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

The canonical SMILES for N-[(1R,3S)-3-ethynyl-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-oxopyrrolidin-1-yl)benzamide is C#C[C@]1(Nc2cc(C(F)(F)F)nc3ccccc23)CCC[C@@H](NC(=O)c2cccc(N3CCCC3=O)c2)C1.

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

The InChIKey is BIFDXECASOLWSM-NGOKVRLYSA-N. The full InChI is InChI=1S/C29H27F3N4O2/c1-2-28(35-24-17-25(29(30,31)32)34-23-12-4-3-11-22(23)24)14-6-9-20(18-28)33-27(38)19-8-5-10-21(16-19)36-15-7-13-26(36)37/h1,3-5,8,10-12,16-17,20H,6-7,9,13-15,18H2,(H,33,38)(H,34,35)/t20-,28+/m1/s1.

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

N-[(1R,3S)-3-ethynyl-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 520.56 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-ethynyl-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 170252020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).