[1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid

C31H34F2N4O4 — CID 134208434

About [1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid

[1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid (PubChem CID 134208434) has the molecular formula C31H34F2N4O4 and a molecular weight of 564.63 g/mol. Its IUPAC name is [1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid
• PubChem CID: 134208434
• Molecular Formula: C31H34F2N4O4
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.25
• IUPAC Name: [1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid
• SMILES: CC(=O)N(C)C1CCC(CC(=O)Nc2cnc(-c3ccc(C(NC(=O)O)C(F)F)cc3)c(-c3ccccc3)c2)CC1
• InChI: InChI=1S/C31H34F2N4O4/c1-19(38)37(2)25-14-8-20(9-15-25)16-27(39)35-24-17-26(21-6-4-3-5-7-21)28(34-18-24)22-10-12-23(13-11-22)29(30(32)33)36-31(40)41/h3-7,10-13,17-18,20,25,29-30,36H,8-9,14-16H2,1-2H3,(H,35,39)(H,40,41)
• InChIKey: KOIFMYWXVKKHQO-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid?

The IUPAC name of [1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid (CID 134208434) is [1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid.

What is the SMILES notation for [1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid?

The canonical SMILES for [1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid is CC(=O)N(C)C1CCC(CC(=O)Nc2cnc(-c3ccc(C(NC(=O)O)C(F)F)cc3)c(-c3ccccc3)c2)CC1.

What is the InChIKey of [1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid?

The InChIKey is KOIFMYWXVKKHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O4/c1-19(38)37(2)25-14-8-20(9-15-25)16-27(39)35-24-17-26(21-6-4-3-5-7-21)28(34-18-24)22-10-12-23(13-11-22)29(30(32)33)36-31(40)41/h3-7,10-13,17-18,20,25,29-30,36H,8-9,14-16H2,1-2H3,(H,35,39)(H,40,41).

What are the key properties of [1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid?

[1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid has a molecular weight of 564.63 g/mol, XLogP of 6.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid is sourced from PubChem (CID 134208434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).