1-[[2-chloro-2-(2-fluorophenyl)acetyl]amino]-4-phenylcyclohexane-1-carboxylic acid

C21H21ClFNO3 — CID 22904417

IUPAC1-[[2-chloro-2-(2-fluorophenyl)acetyl]amino]-4-phenylcyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC(c2ccccc2)CC1)C(Cl)c1ccccc1F
InChIInChI=1S/C21H21ClFNO3/c22-18(16-8-4-5-9-17(16)23)19(25)24-21(20(26)27)12-10-15(11-13-21)14-6-2-1-3-7-14/h1-9,15,18H,10-13H2,(H,24,25)(H,26,27)
InChIKeyKEKNJBJOAXQEIH-UHFFFAOYSA-N
MW389.85 g/mol
LogP4.40
Rot. Bonds5

About 1-[[2-chloro-2-(2-fluorophenyl)acetyl]amino]-4-phenylcyclohexane-1-carboxylic acid

1-[[2-chloro-2-(2-fluorophenyl)acetyl]amino]-4-phenylcyclohexane-1-carboxylic acid (PubChem CID 22904417) has the molecular formula C21H21ClFNO3 and a molecular weight of 389.85 g/mol. Its IUPAC name is 1-[[2-chloro-2-(2-fluorophenyl)acetyl]amino]-4-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-2-(2-fluorophenyl)acetyl]amino]-4-phenylcyclohexane-1-carboxylic acid
PubChem CID22904417
Molecular FormulaC21H21ClFNO3
Molecular Weight389.85 g/mol
Exact Mass389.12
IUPAC Name1-[[2-chloro-2-(2-fluorophenyl)acetyl]amino]-4-phenylcyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC(c2ccccc2)CC1)C(Cl)c1ccccc1F
InChIInChI=1S/C21H21ClFNO3/c22-18(16-8-4-5-9-17(16)23)19(25)24-21(20(26)27)12-10-15(11-13-21)14-6-2-1-3-7-14/h1-9,15,18H,10-13H2,(H,24,25)(H,26,27)
InChIKeyKEKNJBJOAXQEIH-UHFFFAOYSA-N
XLogP4.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[[2-chloro-2-(2-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 22327477
1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 22104893
1-[(2-chloro-6-fluorobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43163129
1-[(2-hydroxy-2-phenylacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43809184
4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 120688295
1-[[2-(2-fluorophenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 43329539
1-(cyclopropylamino)-4-phenylcyclohexane-1-carboxamide
CID 60796821
1-[(2-fluorophenyl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81162721
1-[[2-(3-phenylpyrrolidin-1-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 91842994
1-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 119168113
1-[(2,6-difluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43162964
1-[(2-fluorobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81164018

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-2-(2-fluorophenyl)acetyl]amino]-4-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-chloro-2-(2-fluorophenyl)acetyl]amino]-4-phenylcyclohexane-1-carboxylic acid (CID 22904417) is 1-[[2-chloro-2-(2-fluorophenyl)acetyl]amino]-4-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-2-(2-fluorophenyl)acetyl]amino]-4-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-2-(2-fluorophenyl)acetyl]amino]-4-phenylcyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCC(c2ccccc2)CC1)C(Cl)c1ccccc1F.
What is the InChIKey of 1-[[2-chloro-2-(2-fluorophenyl)acetyl]amino]-4-phenylcyclohexane-1-carboxylic acid?
The InChIKey is KEKNJBJOAXQEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO3/c22-18(16-8-4-5-9-17(16)23)19(25)24-21(20(26)27)12-10-15(11-13-21)14-6-2-1-3-7-14/h1-9,15,18H,10-13H2,(H,24,25)(H,26,27).
What are the key properties of 1-[[2-chloro-2-(2-fluorophenyl)acetyl]amino]-4-phenylcyclohexane-1-carboxylic acid?
1-[[2-chloro-2-(2-fluorophenyl)acetyl]amino]-4-phenylcyclohexane-1-carboxylic acid has a molecular weight of 389.85 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-2-(2-fluorophenyl)acetyl]amino]-4-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 22904417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).