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

C27H26F3N5O2 — CID 58366532

IUPACN-[3-butyl-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCCCCc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cncc(OC)c4)nn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N5O2/c1-4-5-6-18-9-21(27(28,29)30)13-22(10-18)32-26(36)19-8-7-17(2)25(12-19)35-16-24(33-34-35)20-11-23(37-3)15-31-14-20/h7-16H,4-6H2,1-3H3,(H,32,36)
InChIKeyKXCPJFVFWNBNPF-UHFFFAOYSA-N
MW509.53 g/mol
LogP6.26
Rot. Bonds8

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

N-[3-butyl-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366532) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is N-[3-butyl-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-butyl-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366532
Molecular FormulaC27H26F3N5O2
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC NameN-[3-butyl-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCCCCc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cncc(OC)c4)nn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N5O2/c1-4-5-6-18-9-21(27(28,29)30)13-22(10-18)32-26(36)19-8-7-17(2)25(12-19)35-16-24(33-34-35)20-11-23(37-3)15-31-14-20/h7-16H,4-6H2,1-3H3,(H,32,36)
InChIKeyKXCPJFVFWNBNPF-UHFFFAOYSA-N
XLogP6.26
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[3-(difluoromethoxy)-2-pyridinyl]-N-[2-pyridin-2-yl-3-(trifluoromethyl)phenyl]benzamide
CID 137651969
3-[2-(3-methoxy-2-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 137653707
3-[3-(difluoromethoxy)-2-pyridinyl]-N-[2-pyridin-3-yl-3-(trifluoromethyl)phenyl]benzamide
CID 137658615
N-[2-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 145964790
N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-9H-carbazole-2-carboxamide
CID 145973007
N-[2-[2-(6-methoxy-3-pyridinyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 145974263
3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155532620
N-[2,4-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 156020817
N-ethyl-2-[(2-methoxyphenyl)methyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164623537

Frequently Asked Questions

What is the IUPAC name of N-[3-butyl-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-butyl-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (CID 58366532) is N-[3-butyl-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-butyl-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-butyl-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is CCCCc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cncc(OC)c4)nn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-butyl-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is KXCPJFVFWNBNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-4-5-6-18-9-21(27(28,29)30)13-22(10-18)32-26(36)19-8-7-17(2)25(12-19)35-16-24(33-34-35)20-11-23(37-3)15-31-14-20/h7-16H,4-6H2,1-3H3,(H,32,36).
What are the key properties of N-[3-butyl-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
N-[3-butyl-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 509.53 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-butyl-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).