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

C28H15ClF4N6OS — CID 141494682

IUPAC1-(4-chlorophenyl)-N-[3-fluoro-4-(2-thieno[3,2-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2-c2ncnc3ccsc23)c(F)c1)c1nnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C28H15ClF4N6OS/c29-15-5-8-17(9-6-15)39-26(28(31,32)33)24(37-38-39)27(40)36-16-7-10-19(21(30)13-16)18-3-1-2-4-20(18)23-25-22(11-12-41-25)34-14-35-23/h1-14H,(H,36,40)
InChIKeyHOSKCEUMUUVKFF-UHFFFAOYSA-N
MW594.98 g/mol
LogP7.67
Rot. Bonds5

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

1-(4-chlorophenyl)-N-[3-fluoro-4-(2-thieno[3,2-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide (PubChem CID 141494682) has the molecular formula C28H15ClF4N6OS and a molecular weight of 594.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-fluoro-4-(2-thieno[3,2-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-fluoro-4-(2-thieno[3,2-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
PubChem CID141494682
Molecular FormulaC28H15ClF4N6OS
Molecular Weight594.98 g/mol
Exact Mass594.07
IUPAC Name1-(4-chlorophenyl)-N-[3-fluoro-4-(2-thieno[3,2-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2-c2ncnc3ccsc23)c(F)c1)c1nnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C28H15ClF4N6OS/c29-15-5-8-17(9-6-15)39-26(28(31,32)33)24(37-38-39)27(40)36-16-7-10-19(21(30)13-16)18-3-1-2-4-20(18)23-25-22(11-12-41-25)34-14-35-23/h1-14H,(H,36,40)
InChIKeyHOSKCEUMUUVKFF-UHFFFAOYSA-N
XLogP7.67
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.98
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-fluoro-4-(2-thieno[3,2-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-fluoro-4-(2-thieno[3,2-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide (CID 141494682) is 1-(4-chlorophenyl)-N-[3-fluoro-4-(2-thieno[3,2-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-fluoro-4-(2-thieno[3,2-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-fluoro-4-(2-thieno[3,2-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide is O=C(Nc1ccc(-c2ccccc2-c2ncnc3ccsc23)c(F)c1)c1nnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-fluoro-4-(2-thieno[3,2-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The InChIKey is HOSKCEUMUUVKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15ClF4N6OS/c29-15-5-8-17(9-6-15)39-26(28(31,32)33)24(37-38-39)27(40)36-16-7-10-19(21(30)13-16)18-3-1-2-4-20(18)23-25-22(11-12-41-25)34-14-35-23/h1-14H,(H,36,40).
What are the key properties of 1-(4-chlorophenyl)-N-[3-fluoro-4-(2-thieno[3,2-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
1-(4-chlorophenyl)-N-[3-fluoro-4-(2-thieno[3,2-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide has a molecular weight of 594.98 g/mol, XLogP of 7.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-fluoro-4-(2-thieno[3,2-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide is sourced from PubChem (CID 141494682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).