(2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide

C31H40F4N4O — CID 144917358

About (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide

(2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide (PubChem CID 144917358) has the molecular formula C31H40F4N4O and a molecular weight of 560.68 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide
• PubChem CID: 144917358
• Molecular Formula: C31H40F4N4O
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.31
• IUPAC Name: (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide
• SMILES: CN1C2CCCN(CC2)C1CCc1c(F)cccc1NC(=O)[C@@H](N)[C@H](c1ccc(F)cc1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C31H40F4N4O/c1-38-23-4-3-18-39(19-15-23)27(38)12-11-24-25(33)5-2-6-26(24)37-30(40)29(36)28(20-7-9-22(32)10-8-20)21-13-16-31(34,35)17-14-21/h2,5-10,21,23,27-29H,3-4,11-19,36H2,1H3,(H,37,40)/t23?,27?,28-,29+/m1/s1
• InChIKey: LAQFJKSARJJGNR-CCIRZOMYSA-N
• XLogP: 5.90
• TPSA: 61.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide?

The IUPAC name of (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide (CID 144917358) is (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide.

What is the SMILES notation for (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide?

The canonical SMILES for (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide is CN1C2CCCN(CC2)C1CCc1c(F)cccc1NC(=O)[C@@H](N)[C@H](c1ccc(F)cc1)C1CCC(F)(F)CC1.

What is the InChIKey of (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide?

The InChIKey is LAQFJKSARJJGNR-CCIRZOMYSA-N. The full InChI is InChI=1S/C31H40F4N4O/c1-38-23-4-3-18-39(19-15-23)27(38)12-11-24-25(33)5-2-6-26(24)37-30(40)29(36)28(20-7-9-22(32)10-8-20)21-13-16-31(34,35)17-14-21/h2,5-10,21,23,27-29H,3-4,11-19,36H2,1H3,(H,37,40)/t23?,27?,28-,29+/m1/s1.

What are the key properties of (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide?

(2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 560.68 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 144917358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).