5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one

C31H32F2N4O3 — CID 175100176

IUPAC5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one
SMILESCOC1CCC(n2c(C3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4ccc(=O)n(C)c4)ccc32)CC1
InChIInChI=1S/C31H32F2N4O3/c1-35-18-20(7-15-29(35)38)19-6-14-27-26(16-19)34-31(37(27)21-8-11-23(40-2)12-9-21)28-4-3-5-30(39)36(28)22-10-13-24(32)25(33)17-22/h6-7,10,13-18,21,23,28H,3-5,8-9,11-12H2,1-2H3
InChIKeyRJKMINMHGJNFLT-UHFFFAOYSA-N
MW546.62 g/mol
LogP6.07
Rot. Bonds5

About 5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one

5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one (PubChem CID 175100176) has the molecular formula C31H32F2N4O3 and a molecular weight of 546.62 g/mol. Its IUPAC name is 5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one
PubChem CID175100176
Molecular FormulaC31H32F2N4O3
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Name5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one
SMILESCOC1CCC(n2c(C3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4ccc(=O)n(C)c4)ccc32)CC1
InChIInChI=1S/C31H32F2N4O3/c1-35-18-20(7-15-29(35)38)19-6-14-27-26(16-19)34-31(37(27)21-8-11-23(40-2)12-9-21)28-4-3-5-30(39)36(28)22-10-13-24(32)25(33)17-22/h6-7,10,13-18,21,23,28H,3-5,8-9,11-12H2,1-2H3
InChIKeyRJKMINMHGJNFLT-UHFFFAOYSA-N
XLogP6.07
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one (CID 175100176) is 5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one is COC1CCC(n2c(C3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4ccc(=O)n(C)c4)ccc32)CC1.
What is the InChIKey of 5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one?
The InChIKey is RJKMINMHGJNFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O3/c1-35-18-20(7-15-29(35)38)19-6-14-27-26(16-19)34-31(37(27)21-8-11-23(40-2)12-9-21)28-4-3-5-30(39)36(28)22-10-13-24(32)25(33)17-22/h6-7,10,13-18,21,23,28H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of 5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one?
5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one has a molecular weight of 546.62 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 175100176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).