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

C18H17F4N3O4S — CID 59598293

IUPAC(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCOc1cc(C(F)(F)F)c(/C=C/C(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cn1
InChIInChI=1S/C18H17F4N3O4S/c1-29-17-8-13(18(20,21)22)12(10-24-17)4-6-16(26)23-9-11-3-5-15(14(19)7-11)25-30(2,27)28/h3-8,10,25H,9H2,1-2H3,(H,23,26)/b6-4+
InChIKeyOSOZUXYRQKKFHF-GQCTYLIASA-N
MW447.41 g/mol
LogP2.95
Rot. Bonds7

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

(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 59598293) has the molecular formula C18H17F4N3O4S and a molecular weight of 447.41 g/mol. Its IUPAC name is (E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID59598293
Molecular FormulaC18H17F4N3O4S
Molecular Weight447.41 g/mol
Exact Mass447.09
IUPAC Name(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCOc1cc(C(F)(F)F)c(/C=C/C(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cn1
InChIInChI=1S/C18H17F4N3O4S/c1-29-17-8-13(18(20,21)22)12(10-24-17)4-6-16(26)23-9-11-3-5-15(14(19)7-11)25-30(2,27)28/h3-8,10,25H,9H2,1-2H3,(H,23,26)/b6-4+
InChIKeyOSOZUXYRQKKFHF-GQCTYLIASA-N
XLogP2.95
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.95
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)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 59598293) is (E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is COc1cc(C(F)(F)F)c(/C=C/C(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cn1.
What is the InChIKey of (E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is OSOZUXYRQKKFHF-GQCTYLIASA-N. The full InChI is InChI=1S/C18H17F4N3O4S/c1-29-17-8-13(18(20,21)22)12(10-24-17)4-6-16(26)23-9-11-3-5-15(14(19)7-11)25-30(2,27)28/h3-8,10,25H,9H2,1-2H3,(H,23,26)/b6-4+.
What are the key properties of (E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 447.41 g/mol, XLogP of 2.95, 7 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)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 59598293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).