4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C18H23FN2O4S — CID 134373981

IUPAC4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C18H23FN2O4S/c19-13-3-7-15(8-4-13)26(25)16-9-10-21(11-16)18(24)20-14-5-1-12(2-6-14)17(22)23/h3-4,7-8,12,14,16H,1-2,5-6,9-11H2,(H,20,24)(H,22,23)
InChIKeyOQZGRZBORNOMQB-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.36
Rot. Bonds4

About 4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 134373981) has the molecular formula C18H23FN2O4S and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID134373981
Molecular FormulaC18H23FN2O4S
Molecular Weight382.46 g/mol
Exact Mass382.14
IUPAC Name4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C18H23FN2O4S/c19-13-3-7-15(8-4-13)26(25)16-9-10-21(11-16)18(24)20-14-5-1-12(2-6-14)17(22)23/h3-4,7-8,12,14,16H,1-2,5-6,9-11H2,(H,20,24)(H,22,23)
InChIKeyOQZGRZBORNOMQB-UHFFFAOYSA-N
XLogP2.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024888
N-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 47127339
4-[(3-benzylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122023397
4-(piperazine-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 19391498
4-[(4-carbamoylpiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 61193762
4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023608
4-[[3-(phenoxymethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023727
4-[[3-(4-ethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024709
4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023384
4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024108
4-[[3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023327
N-cyclohexyl-4-(4-fluorobenzoyl)piperidine-1-carboxamide
CID 3223565

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 134373981) is 4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is OQZGRZBORNOMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O4S/c19-13-3-7-15(8-4-13)26(25)16-9-10-21(11-16)18(24)20-14-5-1-12(2-6-14)17(22)23/h3-4,7-8,12,14,16H,1-2,5-6,9-11H2,(H,20,24)(H,22,23).
What are the key properties of 4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134373981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).