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

C27H28F8N6O3 — CID 166631816

IUPAC4-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
SMILESCC(F)(F)CNC(=O)[C@@H](CC(F)(F)F)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1F
InChIInChI=1S/C27H28F8N6O3/c1-25(29,30)11-36-23(42)15(10-27(33,34)35)14-4-5-16-20(17(14)28)38-22(37-16)19(13-6-8-26(31,32)9-7-13)39-24(43)21-18(12-2-3-12)40-44-41-21/h4-5,12-13,15,19H,2-3,6-11H2,1H3,(H,36,42)(H,37,38)(H,39,43)/t15-,19-/m0/s1
InChIKeyIJCMVIBDWCAJAI-KXBFYZLASA-N
MW636.54 g/mol
LogP6.07
Rot. Bonds10

About 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

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 (PubChem CID 166631816) has the molecular formula C27H28F8N6O3 and a molecular weight of 636.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID166631816
Molecular FormulaC27H28F8N6O3
Molecular Weight636.54 g/mol
Exact Mass636.21
IUPAC Name4-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
SMILESCC(F)(F)CNC(=O)[C@@H](CC(F)(F)F)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1F
InChIInChI=1S/C27H28F8N6O3/c1-25(29,30)11-36-23(42)15(10-27(33,34)35)14-4-5-16-20(17(14)28)38-22(37-16)19(13-6-8-26(31,32)9-7-13)39-24(43)21-18(12-2-3-12)40-44-41-21/h4-5,12-13,15,19H,2-3,6-11H2,1H3,(H,36,42)(H,37,38)(H,39,43)/t15-,19-/m0/s1
InChIKeyIJCMVIBDWCAJAI-KXBFYZLASA-N
XLogP6.07
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.54
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)(F)CNC(=O)[C@@H](CC(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)-[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?
The InChIKey is IJCMVIBDWCAJAI-KXBFYZLASA-N. The full InChI is InChI=1S/C27H28F8N6O3/c1-25(29,30)11-36-23(42)15(10-27(33,34)35)14-4-5-16-20(17(14)28)38-22(37-16)19(13-6-8-26(31,32)9-7-13)39-24(43)21-18(12-2-3-12)40-44-41-21/h4-5,12-13,15,19H,2-3,6-11H2,1H3,(H,36,42)(H,37,38)(H,39,43)/t15-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 636.54 g/mol, XLogP of 6.07, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166631816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).