5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide

C26H30F7N7O2 — CID 172509341

IUPAC5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide
SMILESC[C@@H](NC(=O)CCC(F)(F)F)c1ccc2nc([C@H](c3nn(CCC(F)F)nc3C(N)=O)C3CCC(F)(F)CC3)[nH]c2c1
InChIInChI=1S/C26H30F7N7O2/c1-13(35-19(41)6-10-26(31,32)33)15-2-3-16-17(12-15)37-24(36-16)20(14-4-8-25(29,30)9-5-14)21-22(23(34)42)39-40(38-21)11-7-18(27)28/h2-3,12-14,18,20H,4-11H2,1H3,(H2,34,42)(H,35,41)(H,36,37)/t13-,20+/m1/s1
InChIKeyMHDAJWWNRWNOSQ-XCLFUZPHSA-N
MW605.56 g/mol
LogP5.39
Rot. Bonds11

About 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide

5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide (PubChem CID 172509341) has the molecular formula C26H30F7N7O2 and a molecular weight of 605.56 g/mol. Its IUPAC name is 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide
PubChem CID172509341
Molecular FormulaC26H30F7N7O2
Molecular Weight605.56 g/mol
Exact Mass605.23
IUPAC Name5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide
SMILESC[C@@H](NC(=O)CCC(F)(F)F)c1ccc2nc([C@H](c3nn(CCC(F)F)nc3C(N)=O)C3CCC(F)(F)CC3)[nH]c2c1
InChIInChI=1S/C26H30F7N7O2/c1-13(35-19(41)6-10-26(31,32)33)15-2-3-16-17(12-15)37-24(36-16)20(14-4-8-25(29,30)9-5-14)21-22(23(34)42)39-40(38-21)11-7-18(27)28/h2-3,12-14,18,20H,4-11H2,1H3,(H2,34,42)(H,35,41)(H,36,37)/t13-,20+/m1/s1
InChIKeyMHDAJWWNRWNOSQ-XCLFUZPHSA-N
XLogP5.39
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.56
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide
CID 172509156
3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide
CID 172509377
5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide
CID 172509370
2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide
CID 172509123
1-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]pyrazole-3-carboxamide
CID 172509375
2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 172509404
2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide
CID 166500045
4,4,4-trifluoro-N-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]butanamide
CID 124749354
N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide
CID 175566010
N-[(1S)-1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-4,4,4-trifluorobutanamide
CID 166499899
N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride
CID 175566186
N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide
CID 175565953

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide?
The IUPAC name of 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide (CID 172509341) is 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide.
What is the SMILES notation for 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide?
The canonical SMILES for 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide is C[C@@H](NC(=O)CCC(F)(F)F)c1ccc2nc([C@H](c3nn(CCC(F)F)nc3C(N)=O)C3CCC(F)(F)CC3)[nH]c2c1.
What is the InChIKey of 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide?
The InChIKey is MHDAJWWNRWNOSQ-XCLFUZPHSA-N. The full InChI is InChI=1S/C26H30F7N7O2/c1-13(35-19(41)6-10-26(31,32)33)15-2-3-16-17(12-15)37-24(36-16)20(14-4-8-25(29,30)9-5-14)21-22(23(34)42)39-40(38-21)11-7-18(27)28/h2-3,12-14,18,20H,4-11H2,1H3,(H2,34,42)(H,35,41)(H,36,37)/t13-,20+/m1/s1.
What are the key properties of 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide?
5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide has a molecular weight of 605.56 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide is sourced from PubChem (CID 172509341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).