(6S)-1-(3-chloro-4-methylphenyl)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one

C49H49ClF4N8O4 — CID 159799308

About (6S)-1-(3-chloro-4-methylphenyl)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one

(6S)-1-(3-chloro-4-methylphenyl)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one (PubChem CID 159799308) has the molecular formula C49H49ClF4N8O4 and a molecular weight of 925.43 g/mol. Its IUPAC name is (6S)-1-(3-chloro-4-methylphenyl)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one.

Molecular Properties

• Compound Name: (6S)-1-(3-chloro-4-methylphenyl)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one
• PubChem CID: 159799308
• Molecular Formula: C49H49ClF4N8O4
• Molecular Weight: 925.43 g/mol
• Exact Mass: 924.35
• IUPAC Name: (6S)-1-(3-chloro-4-methylphenyl)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one
• SMILES: Cc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CC(F)(F)C2)cc1Cl.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1)n2C1CC(F)(F)C1
• InChI: InChI=1S/C28H27ClF2N4O2.C21H22F2N4O2/c1-15-7-9-19(12-21(15)29)34-24(5-4-6-25(34)36)27-32-22-11-18(26-16(2)33-37-17(26)3)8-10-23(22)35(27)20-13-28(30,31)14-20;1-11-19(12(2)29-26-11)13-6-7-17-16(8-13)25-20(15-4-3-5-18(28)24-15)27(17)14-9-21(22,23)10-14/h7-12,20,24H,4-6,13-14H2,1-3H3;6-8,14-15H,3-5,9-10H2,1-2H3,(H,24,28)/t24-;15-/m00/s1
• InChIKey: NJOUDIZDMHBWEX-YFCGPCHTSA-N
• XLogP: 12.12
• TPSA: 137.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.43
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(3-chloro-4-methylphenyl)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one?

The IUPAC name of (6S)-1-(3-chloro-4-methylphenyl)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one (CID 159799308) is (6S)-1-(3-chloro-4-methylphenyl)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one.

What is the SMILES notation for (6S)-1-(3-chloro-4-methylphenyl)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one?

The canonical SMILES for (6S)-1-(3-chloro-4-methylphenyl)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one is Cc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CC(F)(F)C2)cc1Cl.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1)n2C1CC(F)(F)C1.

What is the InChIKey of (6S)-1-(3-chloro-4-methylphenyl)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one?

The InChIKey is NJOUDIZDMHBWEX-YFCGPCHTSA-N. The full InChI is InChI=1S/C28H27ClF2N4O2.C21H22F2N4O2/c1-15-7-9-19(12-21(15)29)34-24(5-4-6-25(34)36)27-32-22-11-18(26-16(2)33-37-17(26)3)8-10-23(22)35(27)20-13-28(30,31)14-20;1-11-19(12(2)29-26-11)13-6-7-17-16(8-13)25-20(15-4-3-5-18(28)24-15)27(17)14-9-21(22,23)10-14/h7-12,20,24H,4-6,13-14H2,1-3H3;6-8,14-15H,3-5,9-10H2,1-2H3,(H,24,28)/t24-;15-/m00/s1.

What are the key properties of (6S)-1-(3-chloro-4-methylphenyl)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one?

(6S)-1-(3-chloro-4-methylphenyl)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one has a molecular weight of 925.43 g/mol, XLogP of 12.12, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-(3-chloro-4-methylphenyl)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one is sourced from PubChem (CID 159799308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).