N-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C16H13F3N2O3S — CID 126810225

IUPACN-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(NC(=O)C=Cc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C16H13F3N2O3S/c1-25(23,24)15-9-7-13(10-20-15)21-14(22)8-4-11-2-5-12(6-3-11)16(17,18)19/h2-10H,1H3,(H,21,22)
InChIKeyPIUACHYPGFNQKJ-UHFFFAOYSA-N
MW370.35 g/mol
LogP3.16
Rot. Bonds4

About N-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126810225) has the molecular formula C16H13F3N2O3S and a molecular weight of 370.35 g/mol. Its IUPAC name is N-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID126810225
Molecular FormulaC16H13F3N2O3S
Molecular Weight370.35 g/mol
Exact Mass370.06
IUPAC NameN-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(NC(=O)C=Cc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C16H13F3N2O3S/c1-25(23,24)15-9-7-13(10-20-15)21-14(22)8-4-11-2-5-12(6-3-11)16(17,18)19/h2-10H,1H3,(H,21,22)
InChIKeyPIUACHYPGFNQKJ-UHFFFAOYSA-N
XLogP3.16
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide
CID 48988547
(E)-3-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 17071391
(E)-3-(4-aminophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 84553251
2-methyl-N-[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]propanamide
CID 26679746
(E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 30806009
(E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 6139845
(E)-N-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957160
(E)-N-(3-acetylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2679050
N-(3-acetamido-4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 103598616
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 7926539
(E)-N-(2,6-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 26894403

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 126810225) is N-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CS(=O)(=O)c1ccc(NC(=O)C=Cc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of N-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is PIUACHYPGFNQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S/c1-25(23,24)15-9-7-13(10-20-15)21-14(22)8-4-11-2-5-12(6-3-11)16(17,18)19/h2-10H,1H3,(H,21,22).
What are the key properties of N-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 370.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126810225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).