(E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one

C25H21F4NO3S — CID 71146161

IUPAC(E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one
SMILESCC/C(C)=C/C(=O)c1cc(C)c(C(c2c(F)ccc(F)c2F)S(=O)(=O)c2ccc(F)cc2)cn1
InChIInChI=1S/C25H21F4NO3S/c1-4-14(2)11-22(31)21-12-15(3)18(13-30-21)25(23-19(27)9-10-20(28)24(23)29)34(32,33)17-7-5-16(26)6-8-17/h5-13,25H,4H2,1-3H3/b14-11+
InChIKeyDRAPMNXKEXOLKW-SDNWHVSQSA-N
MW491.51 g/mol
LogP6.05
Rot. Bonds7

About (E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one

(E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one (PubChem CID 71146161) has the molecular formula C25H21F4NO3S and a molecular weight of 491.51 g/mol. Its IUPAC name is (E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one
PubChem CID71146161
Molecular FormulaC25H21F4NO3S
Molecular Weight491.51 g/mol
Exact Mass491.12
IUPAC Name(E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one
SMILESCC/C(C)=C/C(=O)c1cc(C)c(C(c2c(F)ccc(F)c2F)S(=O)(=O)c2ccc(F)cc2)cn1
InChIInChI=1S/C25H21F4NO3S/c1-4-14(2)11-22(31)21-12-15(3)18(13-30-21)25(23-19(27)9-10-20(28)24(23)29)34(32,33)17-7-5-16(26)6-8-17/h5-13,25H,4H2,1-3H3/b14-11+
InChIKeyDRAPMNXKEXOLKW-SDNWHVSQSA-N
XLogP6.05
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one?
The IUPAC name of (E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one (CID 71146161) is (E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one.
What is the SMILES notation for (E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one?
The canonical SMILES for (E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one is CC/C(C)=C/C(=O)c1cc(C)c(C(c2c(F)ccc(F)c2F)S(=O)(=O)c2ccc(F)cc2)cn1.
What is the InChIKey of (E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one?
The InChIKey is DRAPMNXKEXOLKW-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H21F4NO3S/c1-4-14(2)11-22(31)21-12-15(3)18(13-30-21)25(23-19(27)9-10-20(28)24(23)29)34(32,33)17-7-5-16(26)6-8-17/h5-13,25H,4H2,1-3H3/b14-11+.
What are the key properties of (E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one?
(E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one has a molecular weight of 491.51 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one is sourced from PubChem (CID 71146161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).