2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C18H23FN2O3S — CID 125179585

IUPAC2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCN(CC(=O)N1CC=C(c2ccc(F)cc2)CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H23FN2O3S/c1-20(17-8-11-25(23,24)13-17)12-18(22)21-9-6-15(7-10-21)14-2-4-16(19)5-3-14/h2-6,17H,7-13H2,1H3/t17-/m1/s1
InChIKeyZCLSXRGLPNMOCF-QGZVFWFLSA-N
MW366.46 g/mol
LogP1.56
Rot. Bonds4

About 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 125179585) has the molecular formula C18H23FN2O3S and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID125179585
Molecular FormulaC18H23FN2O3S
Molecular Weight366.46 g/mol
Exact Mass366.14
IUPAC Name2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCN(CC(=O)N1CC=C(c2ccc(F)cc2)CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H23FN2O3S/c1-20(17-8-11-25(23,24)13-17)12-18(22)21-9-6-15(7-10-21)14-2-4-16(19)5-3-14/h2-6,17H,7-13H2,1H3/t17-/m1/s1
InChIKeyZCLSXRGLPNMOCF-QGZVFWFLSA-N
XLogP1.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 60516414
1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 51224502
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 97332584
1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-hydroxy-4-methylpentan-1-one
CID 177042462
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 92612370
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 51182965
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95201450
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95201449
(3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51511306
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone
CID 94468019
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 99810570

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 125179585) is 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is CN(CC(=O)N1CC=C(c2ccc(F)cc2)CC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is ZCLSXRGLPNMOCF-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23FN2O3S/c1-20(17-8-11-25(23,24)13-17)12-18(22)21-9-6-15(7-10-21)14-2-4-16(19)5-3-14/h2-6,17H,7-13H2,1H3/t17-/m1/s1.
What are the key properties of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 366.46 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 125179585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).