(E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C25H23F4N3O4S — CID 71137715

IUPAC(E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCOc1cccc(-c2nc(C(F)(F)F)ccc2/C=C/C(=O)NCc2cc(C)c(NS(C)(=O)=O)c(F)c2)c1
InChIInChI=1S/C25H23F4N3O4S/c1-15-11-16(12-20(26)23(15)32-37(3,34)35)14-30-22(33)10-8-17-7-9-21(25(27,28)29)31-24(17)18-5-4-6-19(13-18)36-2/h4-13,32H,14H2,1-3H3,(H,30,33)/b10-8+
InChIKeyLQABGHBIIJBPKS-CSKARUKUSA-N
MW537.54 g/mol
LogP4.92
Rot. Bonds8

About (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 71137715) has the molecular formula C25H23F4N3O4S and a molecular weight of 537.54 g/mol. Its IUPAC name is (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID71137715
Molecular FormulaC25H23F4N3O4S
Molecular Weight537.54 g/mol
Exact Mass537.13
IUPAC Name(E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCOc1cccc(-c2nc(C(F)(F)F)ccc2/C=C/C(=O)NCc2cc(C)c(NS(C)(=O)=O)c(F)c2)c1
InChIInChI=1S/C25H23F4N3O4S/c1-15-11-16(12-20(26)23(15)32-37(3,34)35)14-30-22(33)10-8-17-7-9-21(25(27,28)29)31-24(17)18-5-4-6-19(13-18)36-2/h4-13,32H,14H2,1-3H3,(H,30,33)/b10-8+
InChIKeyLQABGHBIIJBPKS-CSKARUKUSA-N
XLogP4.92
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 71137715) is (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is COc1cccc(-c2nc(C(F)(F)F)ccc2/C=C/C(=O)NCc2cc(C)c(NS(C)(=O)=O)c(F)c2)c1.
What is the InChIKey of (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is LQABGHBIIJBPKS-CSKARUKUSA-N. The full InChI is InChI=1S/C25H23F4N3O4S/c1-15-11-16(12-20(26)23(15)32-37(3,34)35)14-30-22(33)10-8-17-7-9-21(25(27,28)29)31-24(17)18-5-4-6-19(13-18)36-2/h4-13,32H,14H2,1-3H3,(H,30,33)/b10-8+.
What are the key properties of (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 537.54 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 71137715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).