1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide

C29H14ClF7N6OS — CID 141494692

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2-c2ncnc3sccc23)c(F)c1)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1C(F)(F)F
InChIInChI=1S/C29H14ClF7N6OS/c30-20-8-5-14(28(32,33)34)11-22(20)43-25(29(35,36)37)24(41-42-43)26(44)40-15-6-7-17(21(31)12-15)16-3-1-2-4-18(16)23-19-9-10-45-27(19)39-13-38-23/h1-13H,(H,40,44)
InChIKeyIEAINBINRUSXTG-UHFFFAOYSA-N
MW662.98 g/mol
LogP8.69
Rot. Bonds5

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide

1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide (PubChem CID 141494692) has the molecular formula C29H14ClF7N6OS and a molecular weight of 662.98 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
PubChem CID141494692
Molecular FormulaC29H14ClF7N6OS
Molecular Weight662.98 g/mol
Exact Mass662.05
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2-c2ncnc3sccc23)c(F)c1)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1C(F)(F)F
InChIInChI=1S/C29H14ClF7N6OS/c30-20-8-5-14(28(32,33)34)11-22(20)43-25(29(35,36)37)24(41-42-43)26(44)40-15-6-7-17(21(31)12-15)16-3-1-2-4-18(16)23-19-9-10-45-27(19)39-13-38-23/h1-13H,(H,40,44)
InChIKeyIEAINBINRUSXTG-UHFFFAOYSA-N
XLogP8.69
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.98
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide (CID 141494692) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide is O=C(Nc1ccc(-c2ccccc2-c2ncnc3sccc23)c(F)c1)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1C(F)(F)F.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The InChIKey is IEAINBINRUSXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14ClF7N6OS/c30-20-8-5-14(28(32,33)34)11-22(20)43-25(29(35,36)37)24(41-42-43)26(44)40-15-6-7-17(21(31)12-15)16-3-1-2-4-18(16)23-19-9-10-45-27(19)39-13-38-23/h1-13H,(H,40,44).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide has a molecular weight of 662.98 g/mol, XLogP of 8.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide is sourced from PubChem (CID 141494692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).