N-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide

C23H15Cl2F3N4O2 — CID 83284360

IUPACN-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C23H15Cl2F3N4O2/c1-34-22-30-20(14-7-10-18(24)19(25)11-14)32(31-22)17-4-2-3-16(12-17)29-21(33)13-5-8-15(9-6-13)23(26,27)28/h2-12H,1H3,(H,29,33)
InChIKeyRDUBPTYRHGEIJS-UHFFFAOYSA-N
MW507.30 g/mol
LogP6.52
Rot. Bonds5

About N-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide

N-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 83284360) has the molecular formula C23H15Cl2F3N4O2 and a molecular weight of 507.30 g/mol. Its IUPAC name is N-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID83284360
Molecular FormulaC23H15Cl2F3N4O2
Molecular Weight507.30 g/mol
Exact Mass506.05
IUPAC NameN-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C23H15Cl2F3N4O2/c1-34-22-30-20(14-7-10-18(24)19(25)11-14)32(31-22)17-4-2-3-16(12-17)29-21(33)13-5-8-15(9-6-13)23(26,27)28/h2-12H,1H3,(H,29,33)
InChIKeyRDUBPTYRHGEIJS-UHFFFAOYSA-N
XLogP6.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.30
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 83284360) is N-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide is COc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)n1.
What is the InChIKey of N-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is RDUBPTYRHGEIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F3N4O2/c1-34-22-30-20(14-7-10-18(24)19(25)11-14)32(31-22)17-4-2-3-16(12-17)29-21(33)13-5-8-15(9-6-13)23(26,27)28/h2-12H,1H3,(H,29,33).
What are the key properties of N-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 507.30 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 83284360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).