1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide

C20H18F4N2O3S — CID 145215693

IUPAC1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide
SMILESO=C1/C(=C/c2ccccc2F)CCCN1Cc1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H18F4N2O3S/c21-17-9-3-1-6-14(17)12-15-8-5-11-26(19(15)27)13-16-7-2-4-10-18(16)25-30(28,29)20(22,23)24/h1-4,6-7,9-10,12,25H,5,8,11,13H2/b15-12+
InChIKeyYOGOMLPOQAPZKV-NTCAYCPXSA-N
MW442.43 g/mol
LogP4.29
Rot. Bonds5

About 1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide (PubChem CID 145215693) has the molecular formula C20H18F4N2O3S and a molecular weight of 442.43 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide
PubChem CID145215693
Molecular FormulaC20H18F4N2O3S
Molecular Weight442.43 g/mol
Exact Mass442.10
IUPAC Name1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide
SMILESO=C1/C(=C/c2ccccc2F)CCCN1Cc1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H18F4N2O3S/c21-17-9-3-1-6-14(17)12-15-8-5-11-26(19(15)27)13-16-7-2-4-10-18(16)25-30(28,29)20(22,23)24/h1-4,6-7,9-10,12,25H,5,8,11,13H2/b15-12+
InChIKeyYOGOMLPOQAPZKV-NTCAYCPXSA-N
XLogP4.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 145215688
1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide
CID 145215692
N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 145215681
1,1,1-trifluoro-N-[2-[(2-oxo-4H-1,3-oxazin-3-yl)methyl]phenyl]methanesulfonamide
CID 141203164
1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide
CID 145215612
1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide
CID 177393192
1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide
CID 50943935
1,1,1-trifluoro-N-[2-[(9-methoxy-8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]methanesulfonamide
CID 145215623
(2Z)-2-[(2-fluorophenyl)methylidene]cyclohexan-1-one
CID 68643063
1,1,1-trifluoro-N-[2-[[6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]phenyl]methanesulfonamide
CID 50943847
N-[2-[(5,5-dimethyl-1,3-thiazolidin-3-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 141147546
2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile
CID 168544160

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide (CID 145215693) is 1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide is O=C1/C(=C/c2ccccc2F)CCCN1Cc1ccccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide?
The InChIKey is YOGOMLPOQAPZKV-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H18F4N2O3S/c21-17-9-3-1-6-14(17)12-15-8-5-11-26(19(15)27)13-16-7-2-4-10-18(16)25-30(28,29)20(22,23)24/h1-4,6-7,9-10,12,25H,5,8,11,13H2/b15-12+.
What are the key properties of 1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 442.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 145215693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).