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

C24H27F3N6O2 — CID 135218928

IUPACN-[(2S,4R)-2-[3-[3-(cyclopropylmethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCc1ncn(CC2CC2)c1-c1n[nH]c([C@@H]2C[C@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)CCO2)n1
InChIInChI=1S/C24H27F3N6O2/c1-14-20(33(13-28-14)12-15-6-7-15)22-29-21(30-31-22)19-11-18(8-9-35-19)32(2)23(34)16-4-3-5-17(10-16)24(25,26)27/h3-5,10,13,15,18-19H,6-9,11-12H2,1-2H3,(H,29,30,31)/t18-,19+/m1/s1
InChIKeyVCUCMPGZYXJLAL-MOPGFXCFSA-N
MW488.51 g/mol
LogP4.40
Rot. Bonds6

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

N-[(2S,4R)-2-[3-[3-(cyclopropylmethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 135218928) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-[(2S,4R)-2-[3-[3-(cyclopropylmethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S,4R)-2-[3-[3-(cyclopropylmethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID135218928
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC NameN-[(2S,4R)-2-[3-[3-(cyclopropylmethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCc1ncn(CC2CC2)c1-c1n[nH]c([C@@H]2C[C@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)CCO2)n1
InChIInChI=1S/C24H27F3N6O2/c1-14-20(33(13-28-14)12-15-6-7-15)22-29-21(30-31-22)19-11-18(8-9-35-19)32(2)23(34)16-4-3-5-17(10-16)24(25,26)27/h3-5,10,13,15,18-19H,6-9,11-12H2,1-2H3,(H,29,30,31)/t18-,19+/m1/s1
InChIKeyVCUCMPGZYXJLAL-MOPGFXCFSA-N
XLogP4.40
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S,4R)-2-[3-[3-(cyclopropylmethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

US10196385, Example 1
CID 135205863
CID 134194565
CID 134194565
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
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
CID 135218927
CID 135218927
US10196385, Example 2
CID 135218990
US10196385, Example 3
CID 135219005
CID 135219010
CID 135219010
CID 135219039
CID 135219039
N-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide
CID 137285183
N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 141753906
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-2-[3-[3-(cyclopropylmethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S,4R)-2-[3-[3-(cyclopropylmethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide (CID 135218928) is N-[(2S,4R)-2-[3-[3-(cyclopropylmethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S,4R)-2-[3-[3-(cyclopropylmethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S,4R)-2-[3-[3-(cyclopropylmethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide is Cc1ncn(CC2CC2)c1-c1n[nH]c([C@@H]2C[C@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)CCO2)n1.
What is the InChIKey of N-[(2S,4R)-2-[3-[3-(cyclopropylmethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is VCUCMPGZYXJLAL-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-14-20(33(13-28-14)12-15-6-7-15)22-29-21(30-31-22)19-11-18(8-9-35-19)32(2)23(34)16-4-3-5-17(10-16)24(25,26)27/h3-5,10,13,15,18-19H,6-9,11-12H2,1-2H3,(H,29,30,31)/t18-,19+/m1/s1.
What are the key properties of N-[(2S,4R)-2-[3-[3-(cyclopropylmethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide?
N-[(2S,4R)-2-[3-[3-(cyclopropylmethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 488.51 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-2-[3-[3-(cyclopropylmethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135218928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).