1-(4-chloro-3-fluorophenyl)-3-[2-[1-[(Z)-2-hydroxyprop-2-enylideneamino]ethenyl-methylamino]ethyl-methylamino]pyrrolidin-2-one

C19H24ClFN4O2 — CID 145296502

IUPAC1-(4-chloro-3-fluorophenyl)-3-[2-[1-[(Z)-2-hydroxyprop-2-enylideneamino]ethenyl-methylamino]ethyl-methylamino]pyrrolidin-2-one
SMILESC=C(O)/C=N\C(=C)N(C)CCN(C)C1CCN(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C19H24ClFN4O2/c1-13(26)12-22-14(2)23(3)9-10-24(4)18-7-8-25(19(18)27)15-5-6-16(20)17(21)11-15/h5-6,11-12,18,26H,1-2,7-10H2,3-4H3/b22-12-
InChIKeyWFMLVWDCQQUXIK-UUYOSTAYSA-N
MW394.88 g/mol
LogP3.06
Rot. Bonds8

About 1-(4-chloro-3-fluorophenyl)-3-[2-[1-[(Z)-2-hydroxyprop-2-enylideneamino]ethenyl-methylamino]ethyl-methylamino]pyrrolidin-2-one

1-(4-chloro-3-fluorophenyl)-3-[2-[1-[(Z)-2-hydroxyprop-2-enylideneamino]ethenyl-methylamino]ethyl-methylamino]pyrrolidin-2-one (PubChem CID 145296502) has the molecular formula C19H24ClFN4O2 and a molecular weight of 394.88 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-[2-[1-[(Z)-2-hydroxyprop-2-enylideneamino]ethenyl-methylamino]ethyl-methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-[2-[1-[(Z)-2-hydroxyprop-2-enylideneamino]ethenyl-methylamino]ethyl-methylamino]pyrrolidin-2-one
PubChem CID145296502
Molecular FormulaC19H24ClFN4O2
Molecular Weight394.88 g/mol
Exact Mass394.16
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-[2-[1-[(Z)-2-hydroxyprop-2-enylideneamino]ethenyl-methylamino]ethyl-methylamino]pyrrolidin-2-one
SMILESC=C(O)/C=N\C(=C)N(C)CCN(C)C1CCN(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C19H24ClFN4O2/c1-13(26)12-22-14(2)23(3)9-10-24(4)18-7-8-25(19(18)27)15-5-6-16(20)17(21)11-15/h5-6,11-12,18,26H,1-2,7-10H2,3-4H3/b22-12-
InChIKeyWFMLVWDCQQUXIK-UUYOSTAYSA-N
XLogP3.06
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one
CID 129378853
1-(4-chloro-3-fluorophenyl)-3-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-2-one
CID 84594888
3-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(2,2-difluoroethyl)-1-methylurea
CID 75436656
3-[2-hydroxyethyl(methyl)amino]-1-phenylpyrrolidin-2-one
CID 111544278
2-[2-[[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 120551490
3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 125154283
3-[[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 119362406
(3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one
CID 97339113
3-[methyl-(2-oxo-1-phenylpyrrolidin-3-yl)amino]propanoic acid
CID 119958678
2-amino-N-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methoxypropanamide;hydrochloride
CID 120993763
N-[(3R)-1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]thiadiazole-5-carboxamide
CID 97329654
1-(4-chloro-3-fluorophenyl)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyrrolidin-2-one
CID 110020322

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[2-[1-[(Z)-2-hydroxyprop-2-enylideneamino]ethenyl-methylamino]ethyl-methylamino]pyrrolidin-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[2-[1-[(Z)-2-hydroxyprop-2-enylideneamino]ethenyl-methylamino]ethyl-methylamino]pyrrolidin-2-one (CID 145296502) is 1-(4-chloro-3-fluorophenyl)-3-[2-[1-[(Z)-2-hydroxyprop-2-enylideneamino]ethenyl-methylamino]ethyl-methylamino]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-[2-[1-[(Z)-2-hydroxyprop-2-enylideneamino]ethenyl-methylamino]ethyl-methylamino]pyrrolidin-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-[2-[1-[(Z)-2-hydroxyprop-2-enylideneamino]ethenyl-methylamino]ethyl-methylamino]pyrrolidin-2-one is C=C(O)/C=N\C(=C)N(C)CCN(C)C1CCN(c2ccc(Cl)c(F)c2)C1=O.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-[2-[1-[(Z)-2-hydroxyprop-2-enylideneamino]ethenyl-methylamino]ethyl-methylamino]pyrrolidin-2-one?
The InChIKey is WFMLVWDCQQUXIK-UUYOSTAYSA-N. The full InChI is InChI=1S/C19H24ClFN4O2/c1-13(26)12-22-14(2)23(3)9-10-24(4)18-7-8-25(19(18)27)15-5-6-16(20)17(21)11-15/h5-6,11-12,18,26H,1-2,7-10H2,3-4H3/b22-12-.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-[2-[1-[(Z)-2-hydroxyprop-2-enylideneamino]ethenyl-methylamino]ethyl-methylamino]pyrrolidin-2-one?
1-(4-chloro-3-fluorophenyl)-3-[2-[1-[(Z)-2-hydroxyprop-2-enylideneamino]ethenyl-methylamino]ethyl-methylamino]pyrrolidin-2-one has a molecular weight of 394.88 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-[2-[1-[(Z)-2-hydroxyprop-2-enylideneamino]ethenyl-methylamino]ethyl-methylamino]pyrrolidin-2-one is sourced from PubChem (CID 145296502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).