N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide

C27H25F3N4O4 — CID 83277231

IUPACN-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide
SMILESCOCCOc1nc(-c2ccc(OC)cc2)n(-c2cccc(NC(=O)c3ccc(C)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C27H25F3N4O4/c1-17-7-8-19(15-23(17)27(28,29)30)25(35)31-20-5-4-6-21(16-20)34-24(18-9-11-22(37-3)12-10-18)32-26(33-34)38-14-13-36-2/h4-12,15-16H,13-14H2,1-3H3,(H,31,35)
InChIKeyOCDKHBKOLSGMAN-UHFFFAOYSA-N
MW526.52 g/mol
LogP5.55
Rot. Bonds9

About N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide

N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide (PubChem CID 83277231) has the molecular formula C27H25F3N4O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide
PubChem CID83277231
Molecular FormulaC27H25F3N4O4
Molecular Weight526.52 g/mol
Exact Mass526.18
IUPAC NameN-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide
SMILESCOCCOc1nc(-c2ccc(OC)cc2)n(-c2cccc(NC(=O)c3ccc(C)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C27H25F3N4O4/c1-17-7-8-19(15-23(17)27(28,29)30)25(35)31-20-5-4-6-21(16-20)34-24(18-9-11-22(37-3)12-10-18)32-26(33-34)38-14-13-36-2/h4-12,15-16H,13-14H2,1-3H3,(H,31,35)
InChIKeyOCDKHBKOLSGMAN-UHFFFAOYSA-N
XLogP5.55
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide (CID 83277231) is N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide is COCCOc1nc(-c2ccc(OC)cc2)n(-c2cccc(NC(=O)c3ccc(C)c(C(F)(F)F)c3)c2)n1.
What is the InChIKey of N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is OCDKHBKOLSGMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4/c1-17-7-8-19(15-23(17)27(28,29)30)25(35)31-20-5-4-6-21(16-20)34-24(18-9-11-22(37-3)12-10-18)32-26(33-34)38-14-13-36-2/h4-12,15-16H,13-14H2,1-3H3,(H,31,35).
What are the key properties of N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide?
N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 526.52 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 83277231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).