3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid

C17H18ClFN2O4 — CID 12959725

IUPAC3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1=C(C(=O)Nc2ccc(Cl)cc2F)CCCC1
InChIInChI=1S/C17H18ClFN2O4/c18-10-5-6-14(13(19)9-10)21-17(25)12-4-2-1-3-11(12)16(24)20-8-7-15(22)23/h5-6,9H,1-4,7-8H2,(H,20,24)(H,21,25)(H,22,23)
InChIKeyZHWPFXWNLWFWER-UHFFFAOYSA-N
MW368.79 g/mol
LogP2.88
Rot. Bonds6

About 3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid

3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid (PubChem CID 12959725) has the molecular formula C17H18ClFN2O4 and a molecular weight of 368.79 g/mol. Its IUPAC name is 3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid
PubChem CID12959725
Molecular FormulaC17H18ClFN2O4
Molecular Weight368.79 g/mol
Exact Mass368.09
IUPAC Name3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1=C(C(=O)Nc2ccc(Cl)cc2F)CCCC1
InChIInChI=1S/C17H18ClFN2O4/c18-10-5-6-14(13(19)9-10)21-17(25)12-4-2-1-3-11(12)16(24)20-8-7-15(22)23/h5-6,9H,1-4,7-8H2,(H,20,24)(H,21,25)(H,22,23)
InChIKeyZHWPFXWNLWFWER-UHFFFAOYSA-N
XLogP2.88
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide
CID 12959721
4-bromo-N-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]benzamide
CID 7961221
2-N,6-N-bis(4-chloro-2-fluorophenyl)pyridine-2,6-dicarboxamide
CID 3352552
N-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499621
N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2683542
N-(4-chloro-2-fluorophenyl)-3,4-difluorobenzamide
CID 30430307
2-[carboxymethyl-[(4-chloro-2-fluorophenyl)carbamoyl]amino]acetic acid
CID 63645802
1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
CID 72890023
2-[[2-[(4-chloro-2-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 61471205
N'-(4-chloro-2-fluorophenyl)-1-cyclobutylidenemethanediamine
CID 153341461
N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride
CID 142696618
1-(aminomethyl)-N-(4-chloro-2-fluorophenyl)cyclopropane-1-carboxamide
CID 115452488

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid (CID 12959725) is 3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)C1=C(C(=O)Nc2ccc(Cl)cc2F)CCCC1.
What is the InChIKey of 3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid?
The InChIKey is ZHWPFXWNLWFWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O4/c18-10-5-6-14(13(19)9-10)21-17(25)12-4-2-1-3-11(12)16(24)20-8-7-15(22)23/h5-6,9H,1-4,7-8H2,(H,20,24)(H,21,25)(H,22,23).
What are the key properties of 3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid?
3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid has a molecular weight of 368.79 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 12959725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).