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

C28H28F3N5O3 — CID 58366415

IUPACN-[3-butyl-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCCCCc1cc(C(F)(F)F)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cncc(OC)c4)nn3)c2)c1OC
InChIInChI=1S/C28H28F3N5O3/c1-5-6-7-18-10-21(28(29,30)31)13-23(26(18)39-4)33-27(37)19-9-8-17(2)25(12-19)36-16-24(34-35-36)20-11-22(38-3)15-32-14-20/h8-16H,5-7H2,1-4H3,(H,33,37)
InChIKeyFZADLGLYHKOVOT-UHFFFAOYSA-N
MW539.56 g/mol
LogP6.27
Rot. Bonds9

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

N-[3-butyl-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366415) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[3-butyl-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-butyl-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366415
Molecular FormulaC28H28F3N5O3
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC NameN-[3-butyl-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCCCCc1cc(C(F)(F)F)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cncc(OC)c4)nn3)c2)c1OC
InChIInChI=1S/C28H28F3N5O3/c1-5-6-7-18-10-21(28(29,30)31)13-23(26(18)39-4)33-27(37)19-9-8-17(2)25(12-19)36-16-24(34-35-36)20-11-22(38-3)15-32-14-20/h8-16H,5-7H2,1-4H3,(H,33,37)
InChIKeyFZADLGLYHKOVOT-UHFFFAOYSA-N
XLogP6.27
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide
CID 155818570
N-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 70692760
N-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 70696850
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide
CID 91937643
N-[2-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 145964790
N-[2,4-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 156020817
3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
CID 164609744
BET-BD2 Inhibitor GSK452
CID 164613009
N-methyl-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
CID 164614079
N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
CID 164615382
N-ethyl-2-[(4-methoxyphenyl)methyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164617958
3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
CID 164618105

Frequently Asked Questions

What is the IUPAC name of N-[3-butyl-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-butyl-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (CID 58366415) is N-[3-butyl-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-butyl-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-butyl-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is CCCCc1cc(C(F)(F)F)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cncc(OC)c4)nn3)c2)c1OC.
What is the InChIKey of N-[3-butyl-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is FZADLGLYHKOVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-5-6-7-18-10-21(28(29,30)31)13-23(26(18)39-4)33-27(37)19-9-8-17(2)25(12-19)36-16-24(34-35-36)20-11-22(38-3)15-32-14-20/h8-16H,5-7H2,1-4H3,(H,33,37).
What are the key properties of N-[3-butyl-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
N-[3-butyl-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 539.56 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-butyl-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).