3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine

C19H14ClF3N2O2S — CID 53311307

IUPAC3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)cc3Cl)c2)cc1
InChIInChI=1S/C19H14ClF3N2O2S/c1-28(26,27)14-5-2-11(3-6-14)12-8-16(18(24)25-10-12)15-7-4-13(9-17(15)20)19(21,22)23/h2-10H,1H3,(H2,24,25)
InChIKeyNRSYMHKUTBGODJ-UHFFFAOYSA-N
MW426.85 g/mol
LogP5.07
Rot. Bonds3

About 3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine

3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine (PubChem CID 53311307) has the molecular formula C19H14ClF3N2O2S and a molecular weight of 426.85 g/mol. Its IUPAC name is 3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine
PubChem CID53311307
Molecular FormulaC19H14ClF3N2O2S
Molecular Weight426.85 g/mol
Exact Mass426.04
IUPAC Name3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)cc3Cl)c2)cc1
InChIInChI=1S/C19H14ClF3N2O2S/c1-28(26,27)14-5-2-11(3-6-14)12-8-16(18(24)25-10-12)15-7-4-13(9-17(15)20)19(21,22)23/h2-10H,1H3,(H2,24,25)
InChIKeyNRSYMHKUTBGODJ-UHFFFAOYSA-N
XLogP5.07
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.85
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine?
The IUPAC name of 3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine (CID 53311307) is 3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine.
What is the SMILES notation for 3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine?
The canonical SMILES for 3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine is CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)cc3Cl)c2)cc1.
What is the InChIKey of 3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine?
The InChIKey is NRSYMHKUTBGODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2S/c1-28(26,27)14-5-2-11(3-6-14)12-8-16(18(24)25-10-12)15-7-4-13(9-17(15)20)19(21,22)23/h2-10H,1H3,(H2,24,25).
What are the key properties of 3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine?
3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine has a molecular weight of 426.85 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine is sourced from PubChem (CID 53311307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).