3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide

C20H23F3N4O3S — CID 68785542

IUPAC3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide
SMILESCCNc1nc(C(F)(F)F)ccc1C=CC(=O)NCc1ccc(NS(C)(=O)=O)c(C)c1
InChIInChI=1S/C20H23F3N4O3S/c1-4-24-19-15(6-9-17(26-19)20(21,22)23)7-10-18(28)25-12-14-5-8-16(13(2)11-14)27-31(3,29)30/h5-11,27H,4,12H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyHYAYKMSYGGZJMW-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.54
Rot. Bonds8

About 3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide

3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide (PubChem CID 68785542) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is 3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide
PubChem CID68785542
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Name3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide
SMILESCCNc1nc(C(F)(F)F)ccc1C=CC(=O)NCc1ccc(NS(C)(=O)=O)c(C)c1
InChIInChI=1S/C20H23F3N4O3S/c1-4-24-19-15(6-9-17(26-19)20(21,22)23)7-10-18(28)25-12-14-5-8-16(13(2)11-14)27-31(3,29)30/h5-11,27H,4,12H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyHYAYKMSYGGZJMW-UHFFFAOYSA-N
XLogP3.54
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68780420
3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 68782970
(E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598256
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782131
(E)-3-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598287
(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993172
(E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide
CID 70828222
(Z)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68781726
3-[2-[(2R)-butan-2-yl]-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 69042645
(Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68783005
3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 68781648
3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-chloro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 150282996

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide?
The IUPAC name of 3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide (CID 68785542) is 3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide.
What is the SMILES notation for 3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide?
The canonical SMILES for 3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide is CCNc1nc(C(F)(F)F)ccc1C=CC(=O)NCc1ccc(NS(C)(=O)=O)c(C)c1.
What is the InChIKey of 3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide?
The InChIKey is HYAYKMSYGGZJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c1-4-24-19-15(6-9-17(26-19)20(21,22)23)7-10-18(28)25-12-14-5-8-16(13(2)11-14)27-31(3,29)30/h5-11,27H,4,12H2,1-3H3,(H,24,26)(H,25,28).
What are the key properties of 3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide?
3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide has a molecular weight of 456.49 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide is sourced from PubChem (CID 68785542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).