(6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one

C31H28F3N5O2 — CID 167061450

About (6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one

(6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one (PubChem CID 167061450) has the molecular formula C31H28F3N5O2 and a molecular weight of 559.59 g/mol. Its IUPAC name is (6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one.

Molecular Properties

• Compound Name: (6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one
• PubChem CID: 167061450
• Molecular Formula: C31H28F3N5O2
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.22
• IUPAC Name: (6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1ccc(N(C)C)c(F)c1
• InChI: InChI=1S/C31H28F3N5O2/c1-17-30(18(2)41-36-17)19-8-12-27-25(14-19)35-31(39(27)21-10-13-26(37(3)4)24(34)16-21)28-6-5-7-29(40)38(28)20-9-11-22(32)23(33)15-20/h8-16,28H,5-7H2,1-4H3/t28-/m0/s1
• InChIKey: REKYCJAPOFARIB-NDEPHWFRSA-N
• XLogP: 7.04
• TPSA: 67.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one?

The IUPAC name of (6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one (CID 167061450) is (6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one.

What is the SMILES notation for (6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one?

The canonical SMILES for (6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1ccc(N(C)C)c(F)c1.

What is the InChIKey of (6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one?

The InChIKey is REKYCJAPOFARIB-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H28F3N5O2/c1-17-30(18(2)41-36-17)19-8-12-27-25(14-19)35-31(39(27)21-10-13-26(37(3)4)24(34)16-21)28-6-5-7-29(40)38(28)20-9-11-22(32)23(33)15-20/h8-16,28H,5-7H2,1-4H3/t28-/m0/s1.

What are the key properties of (6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one?

(6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one has a molecular weight of 559.59 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one is sourced from PubChem (CID 167061450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).