2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid

C15H7ClF6N2O3 — CID 76901419

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H7ClF6N2O3/c16-10-4-7(15(20,21)22)5-23-11(10)24-12(25)8-2-1-6(14(17,18)19)3-9(8)13(26)27/h1-5H,(H,26,27)(H,23,24,25)
InChIKeyDYPLYEPDUGMASY-UHFFFAOYSA-N
MW412.67 g/mol
LogP4.72
Rot. Bonds3

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 76901419) has the molecular formula C15H7ClF6N2O3 and a molecular weight of 412.67 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
PubChem CID76901419
Molecular FormulaC15H7ClF6N2O3
Molecular Weight412.67 g/mol
Exact Mass412.00
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H7ClF6N2O3/c16-10-4-7(15(20,21)22)5-23-11(10)24-12(25)8-2-1-6(14(17,18)19)3-9(8)13(26)27/h1-5H,(H,26,27)(H,23,24,25)
InChIKeyDYPLYEPDUGMASY-UHFFFAOYSA-N
XLogP4.72
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid (CID 76901419) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is DYPLYEPDUGMASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF6N2O3/c16-10-4-7(15(20,21)22)5-23-11(10)24-12(25)8-2-1-6(14(17,18)19)3-9(8)13(26)27/h1-5H,(H,26,27)(H,23,24,25).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 412.67 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 76901419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).