(E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

C23H20F4N4O3S — CID 59598256

IUPAC(E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESCS(=O)(=O)Nc1ccc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2Nc2ccccc2)cc1F
InChIInChI=1S/C23H20F4N4O3S/c1-35(33,34)31-19-10-7-15(13-18(19)24)14-28-21(32)12-9-16-8-11-20(23(25,26)27)30-22(16)29-17-5-3-2-4-6-17/h2-13,31H,14H2,1H3,(H,28,32)(H,29,30)/b12-9+
InChIKeyFHPNDQWRYNVVRX-FMIVXFBMSA-N
MW508.50 g/mol
LogP4.68
Rot. Bonds8

About (E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

(E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (PubChem CID 59598256) has the molecular formula C23H20F4N4O3S and a molecular weight of 508.50 g/mol. Its IUPAC name is (E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
PubChem CID59598256
Molecular FormulaC23H20F4N4O3S
Molecular Weight508.50 g/mol
Exact Mass508.12
IUPAC Name(E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESCS(=O)(=O)Nc1ccc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2Nc2ccccc2)cc1F
InChIInChI=1S/C23H20F4N4O3S/c1-35(33,34)31-19-10-7-15(13-18(19)24)14-28-21(32)12-9-16-8-11-20(23(25,26)27)30-22(16)29-17-5-3-2-4-6-17/h2-13,31H,14H2,1H3,(H,28,32)(H,29,30)/b12-9+
InChIKeyFHPNDQWRYNVVRX-FMIVXFBMSA-N
XLogP4.68
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.68
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

3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 68782970
(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993172
(Z)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 68783908
(E)-3-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598287
3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide
CID 68785542
(Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68783005
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782131
3-[2-[(2R)-butan-2-yl]-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 69042645
N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68780420
(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24995369
N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-[(2R)-2-methylbutyl]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 69044281
N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 69043623

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (CID 59598256) is (E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is CS(=O)(=O)Nc1ccc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2Nc2ccccc2)cc1F.
What is the InChIKey of (E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The InChIKey is FHPNDQWRYNVVRX-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H20F4N4O3S/c1-35(33,34)31-19-10-7-15(13-18(19)24)14-28-21(32)12-9-16-8-11-20(23(25,26)27)30-22(16)29-17-5-3-2-4-6-17/h2-13,31H,14H2,1H3,(H,28,32)(H,29,30)/b12-9+.
What are the key properties of (E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
(E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide has a molecular weight of 508.50 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 59598256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).