N-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide

C23H25F5N6O — CID 134194625

IUPACN-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCc1ncn(CC(F)F)c1-c1n[nH]c([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C23H25F5N6O/c1-13-19(34(12-29-13)11-18(24)25)21-30-20(31-32-21)14-5-4-8-17(10-14)33(2)22(35)15-6-3-7-16(9-15)23(26,27)28/h3,6-7,9,12,14,17-18H,4-5,8,10-11H2,1-2H3,(H,30,31,32)/t14-,17+/m0/s1
InChIKeyOGSWCIPCMCTXTK-WMLDXEAASA-N
MW496.48 g/mol
LogP5.06
Rot. Bonds6

About N-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide

N-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 134194625) has the molecular formula C23H25F5N6O and a molecular weight of 496.48 g/mol. Its IUPAC name is N-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID134194625
Molecular FormulaC23H25F5N6O
Molecular Weight496.48 g/mol
Exact Mass496.20
IUPAC NameN-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCc1ncn(CC(F)F)c1-c1n[nH]c([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C23H25F5N6O/c1-13-19(34(12-29-13)11-18(24)25)21-30-20(31-32-21)14-5-4-8-17(10-14)33(2)22(35)15-6-3-7-16(9-15)23(26,27)28/h3,6-7,9,12,14,17-18H,4-5,8,10-11H2,1-2H3,(H,30,31,32)/t14-,17+/m0/s1
InChIKeyOGSWCIPCMCTXTK-WMLDXEAASA-N
XLogP5.06
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide (CID 134194625) is N-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide is Cc1ncn(CC(F)F)c1-c1n[nH]c([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)C2)n1.
What is the InChIKey of N-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is OGSWCIPCMCTXTK-WMLDXEAASA-N. The full InChI is InChI=1S/C23H25F5N6O/c1-13-19(34(12-29-13)11-18(24)25)21-30-20(31-32-21)14-5-4-8-17(10-14)33(2)22(35)15-6-3-7-16(9-15)23(26,27)28/h3,6-7,9,12,14,17-18H,4-5,8,10-11H2,1-2H3,(H,30,31,32)/t14-,17+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide?
N-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 496.48 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134194625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).