4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide

C30H25F2N5O3 — CID 167061937

IUPAC4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1ccc(C(N)=O)cc1
InChIInChI=1S/C30H25F2N5O3/c1-16-28(17(2)40-35-16)19-8-13-25-24(14-19)34-30(37(25)20-9-6-18(7-10-20)29(33)39)26-4-3-5-27(38)36(26)21-11-12-22(31)23(32)15-21/h6-15,26H,3-5H2,1-2H3,(H2,33,39)/t26-/m0/s1
InChIKeyHHKLBVNKDRKXNU-SANMLTNESA-N
MW541.56 g/mol
LogP5.93
Rot. Bonds5

About 4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide

4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide (PubChem CID 167061937) has the molecular formula C30H25F2N5O3 and a molecular weight of 541.56 g/mol. Its IUPAC name is 4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide
PubChem CID167061937
Molecular FormulaC30H25F2N5O3
Molecular Weight541.56 g/mol
Exact Mass541.19
IUPAC Name4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1ccc(C(N)=O)cc1
InChIInChI=1S/C30H25F2N5O3/c1-16-28(17(2)40-35-16)19-8-13-25-24(14-19)34-30(37(25)20-9-6-18(7-10-20)29(33)39)26-4-3-5-27(38)36(26)21-11-12-22(31)23(32)15-21/h6-15,26H,3-5H2,1-2H3,(H2,33,39)/t26-/m0/s1
InChIKeyHHKLBVNKDRKXNU-SANMLTNESA-N
XLogP5.93
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.56
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid
CID 167061339
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one
CID 167061747
2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetic acid
CID 167061329
5-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]-3,4-dihydropyridine-2-carboxamide
CID 167061686
4-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]-2-methoxybenzamide
CID 167061358
methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate
CID 167061346
methyl 2-[2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate
CID 167061374
1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 139035552
4-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]-N-methylbenzenecarbothioamide
CID 167061445
2-[2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]-N-methylacetamide
CID 167061664
(6R)-6-[1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
CID 171414140

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide?
The IUPAC name of 4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide (CID 167061937) is 4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide.
What is the SMILES notation for 4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide?
The canonical SMILES for 4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide?
The InChIKey is HHKLBVNKDRKXNU-SANMLTNESA-N. The full InChI is InChI=1S/C30H25F2N5O3/c1-16-28(17(2)40-35-16)19-8-13-25-24(14-19)34-30(37(25)20-9-6-18(7-10-20)29(33)39)26-4-3-5-27(38)36(26)21-11-12-22(31)23(32)15-21/h6-15,26H,3-5H2,1-2H3,(H2,33,39)/t26-/m0/s1.
What are the key properties of 4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide?
4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide has a molecular weight of 541.56 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide is sourced from PubChem (CID 167061937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).