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

C22H25F3N6O — CID 134194661

IUPACN-[(1R,3S)-3-[3-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCc1ncc(-c2n[nH]c([C@H]3CCC[C@@H](N(C)C(=O)c4cccc(C(F)(F)F)c4)C3)n2)n1C
InChIInChI=1S/C22H25F3N6O/c1-13-26-12-18(30(13)2)20-27-19(28-29-20)14-6-5-9-17(11-14)31(3)21(32)15-7-4-8-16(10-15)22(23,24)25/h4,7-8,10,12,14,17H,5-6,9,11H2,1-3H3,(H,27,28,29)/t14-,17+/m0/s1
InChIKeyKYFXPWHQMQKPPG-WMLDXEAASA-N
MW446.48 g/mol
LogP4.33
Rot. Bonds4

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

N-[(1R,3S)-3-[3-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 134194661) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[(1R,3S)-3-[3-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[3-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID134194661
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC NameN-[(1R,3S)-3-[3-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCc1ncc(-c2n[nH]c([C@H]3CCC[C@@H](N(C)C(=O)c4cccc(C(F)(F)F)c4)C3)n2)n1C
InChIInChI=1S/C22H25F3N6O/c1-13-26-12-18(30(13)2)20-27-19(28-29-20)14-6-5-9-17(11-14)31(3)21(32)15-7-4-8-16(10-15)22(23,24)25/h4,7-8,10,12,14,17H,5-6,9,11H2,1-3H3,(H,27,28,29)/t14-,17+/m0/s1
InChIKeyKYFXPWHQMQKPPG-WMLDXEAASA-N
XLogP4.33
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.33
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-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1R,3S)-3-[3-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide (CID 134194661) is N-[(1R,3S)-3-[3-(2,3-dimethylimidazol-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-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1R,3S)-3-[3-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide is Cc1ncc(-c2n[nH]c([C@H]3CCC[C@@H](N(C)C(=O)c4cccc(C(F)(F)F)c4)C3)n2)n1C.
What is the InChIKey of N-[(1R,3S)-3-[3-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is KYFXPWHQMQKPPG-WMLDXEAASA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-13-26-12-18(30(13)2)20-27-19(28-29-20)14-6-5-9-17(11-14)31(3)21(32)15-7-4-8-16(10-15)22(23,24)25/h4,7-8,10,12,14,17H,5-6,9,11H2,1-3H3,(H,27,28,29)/t14-,17+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[3-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide?
N-[(1R,3S)-3-[3-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 446.48 g/mol, XLogP of 4.33, 4 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-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134194661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).