N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide

C18H13ClF4N4O2 — CID 99979122

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cn(C[C@H](O)c2ccccc2F)nn1
InChIInChI=1S/C18H13ClF4N4O2/c19-13-6-5-10(7-12(13)18(21,22)23)24-17(29)15-8-27(26-25-15)9-16(28)11-3-1-2-4-14(11)20/h1-8,16,28H,9H2,(H,24,29)/t16-/m0/s1
InChIKeyLHFIGUOFPZBCPK-INIZCTEOSA-N
MW428.77 g/mol
LogP4.08
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide (PubChem CID 99979122) has the molecular formula C18H13ClF4N4O2 and a molecular weight of 428.77 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide
PubChem CID99979122
Molecular FormulaC18H13ClF4N4O2
Molecular Weight428.77 g/mol
Exact Mass428.07
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cn(C[C@H](O)c2ccccc2F)nn1
InChIInChI=1S/C18H13ClF4N4O2/c19-13-6-5-10(7-12(13)18(21,22)23)24-17(29)15-8-27(26-25-15)9-16(28)11-3-1-2-4-14(11)20/h1-8,16,28H,9H2,(H,24,29)/t16-/m0/s1
InChIKeyLHFIGUOFPZBCPK-INIZCTEOSA-N
XLogP4.08
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.77
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 31760548
1-benzyl-N-[4-bromo-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 24620815
1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
CID 18146618
1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 100685923
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-ethylpyrazole-4-carboxamide
CID 35295297
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(2-fluorophenyl)oxamide
CID 108515782
N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 71791944
2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluorobenzamide
CID 110452028
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-difluorobenzamide
CID 2084506
2-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504039
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxybenzamide
CID 729859
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]acetamide
CID 30740117

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide (CID 99979122) is N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cn(C[C@H](O)c2ccccc2F)nn1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide?
The InChIKey is LHFIGUOFPZBCPK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H13ClF4N4O2/c19-13-6-5-10(7-12(13)18(21,22)23)24-17(29)15-8-27(26-25-15)9-16(28)11-3-1-2-4-14(11)20/h1-8,16,28H,9H2,(H,24,29)/t16-/m0/s1.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide has a molecular weight of 428.77 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide is sourced from PubChem (CID 99979122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).