3-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide

C21H13ClF6N2O2 — CID 59672763

IUPAC3-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(NC(=O)c2ccc(-c3ncccc3C(F)(F)F)c(Cl)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H13ClF6N2O2/c1-32-14-9-12(20(23,24)25)8-13(10-14)30-19(31)11-4-5-15(17(22)7-11)18-16(21(26,27)28)3-2-6-29-18/h2-10H,1H3,(H,30,31)
InChIKeyPUHHTPAFDDHRLA-UHFFFAOYSA-N
MW474.79 g/mol
LogP6.70
Rot. Bonds4

About 3-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide

3-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 59672763) has the molecular formula C21H13ClF6N2O2 and a molecular weight of 474.79 g/mol. Its IUPAC name is 3-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID59672763
Molecular FormulaC21H13ClF6N2O2
Molecular Weight474.79 g/mol
Exact Mass474.06
IUPAC Name3-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(NC(=O)c2ccc(-c3ncccc3C(F)(F)F)c(Cl)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H13ClF6N2O2/c1-32-14-9-12(20(23,24)25)8-13(10-14)30-19(31)11-4-5-15(17(22)7-11)18-16(21(26,27)28)3-2-6-29-18/h2-10H,1H3,(H,30,31)
InChIKeyPUHHTPAFDDHRLA-UHFFFAOYSA-N
XLogP6.70
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.79
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide (CID 59672763) is 3-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide is COc1cc(NC(=O)c2ccc(-c3ncccc3C(F)(F)F)c(Cl)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is PUHHTPAFDDHRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF6N2O2/c1-32-14-9-12(20(23,24)25)8-13(10-14)30-19(31)11-4-5-15(17(22)7-11)18-16(21(26,27)28)3-2-6-29-18/h2-10H,1H3,(H,30,31).
What are the key properties of 3-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide?
3-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 474.79 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 59672763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).