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

C26H30F7N7O3 — CID 175565953

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide
SMILESC[C@@H](NC(=O)C(F)C(F)CF)c1ccc2nc([C@@H](NC(=O)c3cnn(CCOC(F)F)n3)C3CCC(F)(F)CC3)[nH]c2c1
InChIInChI=1S/C26H30F7N7O3/c1-13(35-24(42)20(29)16(28)11-27)15-2-3-17-18(10-15)37-22(36-17)21(14-4-6-26(32,33)7-5-14)38-23(41)19-12-34-40(39-19)8-9-43-25(30)31/h2-3,10,12-14,16,20-21,25H,4-9,11H2,1H3,(H,35,42)(H,36,37)(H,38,41)/t13-,16?,20?,21+/m1/s1
InChIKeyVPKRFQHXQBOWKM-KFBNFGQPSA-N
MW621.56 g/mol
LogP4.51
Rot. Bonds13

About 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

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 (PubChem CID 175565953) has the molecular formula C26H30F7N7O3 and a molecular weight of 621.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide
PubChem CID175565953
Molecular FormulaC26H30F7N7O3
Molecular Weight621.56 g/mol
Exact Mass621.23
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide
SMILESC[C@@H](NC(=O)C(F)C(F)CF)c1ccc2nc([C@@H](NC(=O)c3cnn(CCOC(F)F)n3)C3CCC(F)(F)CC3)[nH]c2c1
InChIInChI=1S/C26H30F7N7O3/c1-13(35-24(42)20(29)16(28)11-27)15-2-3-17-18(10-15)37-22(36-17)21(14-4-6-26(32,33)7-5-14)38-23(41)19-12-34-40(39-19)8-9-43-25(30)31/h2-3,10,12-14,16,20-21,25H,4-9,11H2,1H3,(H,35,42)(H,36,37)(H,38,41)/t13-,16?,20?,21+/m1/s1
InChIKeyVPKRFQHXQBOWKM-KFBNFGQPSA-N
XLogP4.51
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.56
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide
CID 175566211
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
N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride
CID 175566186
N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
CID 171777726
N-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide
CID 172509285
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
1-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]pyrazole-3-carboxamide
CID 172509375
3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide
CID 172509377
4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 175565944
N-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide
CID 168845696
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
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide
CID 167526219

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)C(F)C(F)CF)c1ccc2nc([C@@H](NC(=O)c3cnn(CCOC(F)F)n3)C3CCC(F)(F)CC3)[nH]c2c1.
What is the InChIKey of 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?
The InChIKey is VPKRFQHXQBOWKM-KFBNFGQPSA-N. The full InChI is InChI=1S/C26H30F7N7O3/c1-13(35-24(42)20(29)16(28)11-27)15-2-3-17-18(10-15)37-22(36-17)21(14-4-6-26(32,33)7-5-14)38-23(41)19-12-34-40(39-19)8-9-43-25(30)31/h2-3,10,12-14,16,20-21,25H,4-9,11H2,1H3,(H,35,42)(H,36,37)(H,38,41)/t13-,16?,20?,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 621.56 g/mol, XLogP of 4.51, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175565953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).