4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid

C18H21ClFN3O4 — CID 122009226

IUPAC4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC1CCN(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C18H21ClFN3O4/c19-13-9-12(5-6-14(13)20)23-8-7-15(16(23)24)22-18(27)21-11-3-1-10(2-4-11)17(25)26/h5-6,9-11,15H,1-4,7-8H2,(H,25,26)(H2,21,22,27)
InChIKeyQWOLYBJQJMMVQD-UHFFFAOYSA-N
MW397.83 g/mol
LogP2.53
Rot. Bonds4

About 4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122009226) has the molecular formula C18H21ClFN3O4 and a molecular weight of 397.83 g/mol. Its IUPAC name is 4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122009226
Molecular FormulaC18H21ClFN3O4
Molecular Weight397.83 g/mol
Exact Mass397.12
IUPAC Name4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC1CCN(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C18H21ClFN3O4/c19-13-9-12(5-6-14(13)20)23-8-7-15(16(23)24)22-18(27)21-11-3-1-10(2-4-11)17(25)26/h5-6,9-11,15H,1-4,7-8H2,(H,25,26)(H2,21,22,27)
InChIKeyQWOLYBJQJMMVQD-UHFFFAOYSA-N
XLogP2.53
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122003178
3-chloro-N-[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 19710982
N-[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 102563907
1-(3-chloro-2-fluorophenyl)-3-[1-(4-fluoro-3-methylphenyl)-2-oxopyrrolidin-3-yl]urea
CID 71838702
1-cyclopentyl-3-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]urea
CID 95051231
1-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122003176
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120551477
(3R)-3-bromo-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one
CID 96674125
2-[2-[[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 120551490
2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 120551475
4-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 119229675

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122009226) is 4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)NC1CCN(c2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of 4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is QWOLYBJQJMMVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O4/c19-13-9-12(5-6-14(13)20)23-8-7-15(16(23)24)22-18(27)21-11-3-1-10(2-4-11)17(25)26/h5-6,9-11,15H,1-4,7-8H2,(H,25,26)(H2,21,22,27).
What are the key properties of 4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 397.83 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122009226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).