4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide

C26H28F6N6O4 — CID 166633358

IUPAC4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCOC[C@H](C(=O)NCC(F)(F)F)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1F
InChIInChI=1S/C26H28F6N6O4/c1-41-10-15(23(39)33-11-26(30,31)32)14-4-5-16-20(17(14)27)35-22(34-16)19(13-6-8-25(28,29)9-7-13)36-24(40)21-18(12-2-3-12)37-42-38-21/h4-5,12-13,15,19H,2-3,6-11H2,1H3,(H,33,39)(H,34,35)(H,36,40)/t15-,19-/m0/s1
InChIKeyQJQOJBLTLRWCIE-KXBFYZLASA-N
MW602.54 g/mol
LogP4.67
Rot. Bonds10

About 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide

4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 166633358) has the molecular formula C26H28F6N6O4 and a molecular weight of 602.54 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID166633358
Molecular FormulaC26H28F6N6O4
Molecular Weight602.54 g/mol
Exact Mass602.21
IUPAC Name4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCOC[C@H](C(=O)NCC(F)(F)F)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1F
InChIInChI=1S/C26H28F6N6O4/c1-41-10-15(23(39)33-11-26(30,31)32)14-4-5-16-20(17(14)27)35-22(34-16)19(13-6-8-25(28,29)9-7-13)36-24(40)21-18(12-2-3-12)37-42-38-21/h4-5,12-13,15,19H,2-3,6-11H2,1H3,(H,33,39)(H,34,35)(H,36,40)/t15-,19-/m0/s1
InChIKeyQJQOJBLTLRWCIE-KXBFYZLASA-N
XLogP4.67
TPSA135.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.54
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

IL-17 modulator 6
CID 163196388
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 166628004
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[1-(2,2-difluoropropylamino)-4,4-difluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 166628554
N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166629803
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoropropylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 166631816
(S)-1-(2-Cyclopropyl-6-(3,5-dimethylisoxazol-4-yl)-1H-benzo[d]imidazol-4-yl)-5-(trifluoromethyl)pyrrolidin-2-one
CID 86281873
1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one
CID 117689481
(5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(1,1-difluoropropyl)pyrrolidin-2-one
CID 117714073
(5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
CID 134457227
(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
CID 134457393
(5S)-1-(4,5-difluoro-2-methylphenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
CID 134457427
(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 134457445

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (CID 166633358) is 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is COC[C@H](C(=O)NCC(F)(F)F)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1F.
What is the InChIKey of 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is QJQOJBLTLRWCIE-KXBFYZLASA-N. The full InChI is InChI=1S/C26H28F6N6O4/c1-41-10-15(23(39)33-11-26(30,31)32)14-4-5-16-20(17(14)27)35-22(34-16)19(13-6-8-25(28,29)9-7-13)36-24(40)21-18(12-2-3-12)37-42-38-21/h4-5,12-13,15,19H,2-3,6-11H2,1H3,(H,33,39)(H,34,35)(H,36,40)/t15-,19-/m0/s1.
What are the key properties of 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 602.54 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-1H-benzimidazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 166633358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).