N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide

C30H30F3N5O3 — CID 58366599

IUPACN-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CCC5CCC5)c4OC)ccc3C)nn2)c1
InChIInChI=1S/C30H30F3N5O3/c1-18-7-9-21(13-27(18)38-17-26(36-37-38)22-12-24(40-2)16-34-15-22)29(39)35-25-14-23(30(31,32)33)11-20(28(25)41-3)10-8-19-5-4-6-19/h7,9,11-17,19H,4-6,8,10H2,1-3H3,(H,35,39)
InChIKeyJBJCLTPXEPXXDO-UHFFFAOYSA-N
MW565.60 g/mol
LogP6.66
Rot. Bonds9

About N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide

N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366599) has the molecular formula C30H30F3N5O3 and a molecular weight of 565.60 g/mol. Its IUPAC name is N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366599
Molecular FormulaC30H30F3N5O3
Molecular Weight565.60 g/mol
Exact Mass565.23
IUPAC NameN-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CCC5CCC5)c4OC)ccc3C)nn2)c1
InChIInChI=1S/C30H30F3N5O3/c1-18-7-9-21(13-27(18)38-17-26(36-37-38)22-12-24(40-2)16-34-15-22)29(39)35-25-14-23(30(31,32)33)11-20(28(25)41-3)10-8-19-5-4-6-19/h7,9,11-17,19H,4-6,8,10H2,1-3H3,(H,35,39)
InChIKeyJBJCLTPXEPXXDO-UHFFFAOYSA-N
XLogP6.66
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
CID 164609744
N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
CID 164615382
N-(6-methyl-4-phenylpyridin-3-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzamide
CID 118393117
N-(5-methoxy-2-phenyl-3-pyridinyl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 172450282
2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide
CID 134328771
1-(2-methoxyphenyl)-5-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxamide
CID 71793932
3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide
CID 11547354
N-(5-tert-Butyl-3-methanesulfonylamino-2-methoxy-phenyl)-3-fluoro-4-methyl-5-(4-pyridin-3-yl-[1,2,3]triazol-1-yl)-benzamide
CID 21097182
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[6-(trifluoromethyl)pyridin-3-yl]triazol-1-yl]benzamide
CID 21097215
N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(1-pyridin-3-yltriazol-4-yl)benzamide
CID 25113649
N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 25169560
N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]-4-methylbenzamide
CID 25169764

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (CID 58366599) is N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CCC5CCC5)c4OC)ccc3C)nn2)c1.
What is the InChIKey of N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is JBJCLTPXEPXXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O3/c1-18-7-9-21(13-27(18)38-17-26(36-37-38)22-12-24(40-2)16-34-15-22)29(39)35-25-14-23(30(31,32)33)11-20(28(25)41-3)10-8-19-5-4-6-19/h7,9,11-17,19H,4-6,8,10H2,1-3H3,(H,35,39).
What are the key properties of N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 565.60 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).