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

C21H23F3N6O — CID 137285189

IUPACN-methyl-N-[(1R,3S)-3-[3-(2-methyl-1H-imidazol-5-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(-c2n[nH]c([C@H]3CCC[C@@H](N(C)C(=O)c4cccc(C(F)(F)F)c4)C3)n2)[nH]1
InChIInChI=1S/C21H23F3N6O/c1-12-25-11-17(26-12)19-27-18(28-29-19)13-5-4-8-16(10-13)30(2)20(31)14-6-3-7-15(9-14)21(22,23)24/h3,6-7,9,11,13,16H,4-5,8,10H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,16+/m0/s1
InChIKeyMPHWAOADWRKASJ-XJKSGUPXSA-N
MW432.45 g/mol
LogP4.32
Rot. Bonds4

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

N-methyl-N-[(1R,3S)-3-[3-(2-methyl-1H-imidazol-5-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide (PubChem CID 137285189) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is N-methyl-N-[(1R,3S)-3-[3-(2-methyl-1H-imidazol-5-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[(1R,3S)-3-[3-(2-methyl-1H-imidazol-5-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide
PubChem CID137285189
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC NameN-methyl-N-[(1R,3S)-3-[3-(2-methyl-1H-imidazol-5-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(-c2n[nH]c([C@H]3CCC[C@@H](N(C)C(=O)c4cccc(C(F)(F)F)c4)C3)n2)[nH]1
InChIInChI=1S/C21H23F3N6O/c1-12-25-11-17(26-12)19-27-18(28-29-19)13-5-4-8-16(10-13)30(2)20(31)14-6-3-7-15(9-14)21(22,23)24/h3,6-7,9,11,13,16H,4-5,8,10H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,16+/m0/s1
InChIKeyMPHWAOADWRKASJ-XJKSGUPXSA-N
XLogP4.32
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1R,3S)-3-[3-(2-methyl-1H-imidazol-5-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-methyl-N-[(1R,3S)-3-[3-(2-methyl-1H-imidazol-5-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide (CID 137285189) is N-methyl-N-[(1R,3S)-3-[3-(2-methyl-1H-imidazol-5-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-methyl-N-[(1R,3S)-3-[3-(2-methyl-1H-imidazol-5-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-methyl-N-[(1R,3S)-3-[3-(2-methyl-1H-imidazol-5-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-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)[nH]1.
What is the InChIKey of N-methyl-N-[(1R,3S)-3-[3-(2-methyl-1H-imidazol-5-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MPHWAOADWRKASJ-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-12-25-11-17(26-12)19-27-18(28-29-19)13-5-4-8-16(10-13)30(2)20(31)14-6-3-7-15(9-14)21(22,23)24/h3,6-7,9,11,13,16H,4-5,8,10H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,16+/m0/s1.
What are the key properties of N-methyl-N-[(1R,3S)-3-[3-(2-methyl-1H-imidazol-5-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide?
N-methyl-N-[(1R,3S)-3-[3-(2-methyl-1H-imidazol-5-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide has a molecular weight of 432.45 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1R,3S)-3-[3-(2-methyl-1H-imidazol-5-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 137285189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).