4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid

C21H29FN2O3 — CID 122024382

IUPAC4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N(CCc2cccc(F)c2)C2CCCC2)CC1
InChIInChI=1S/C21H29FN2O3/c22-17-5-3-4-15(14-17)12-13-24(19-6-1-2-7-19)21(27)23-18-10-8-16(9-11-18)20(25)26/h3-5,14,16,18-19H,1-2,6-13H2,(H,23,27)(H,25,26)
InChIKeyIOXVODHJAQSKSY-UHFFFAOYSA-N
MW376.47 g/mol
LogP3.97
Rot. Bonds6

About 4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid

4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024382) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is 4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024382
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N(CCc2cccc(F)c2)C2CCCC2)CC1
InChIInChI=1S/C21H29FN2O3/c22-17-5-3-4-15(14-17)12-13-24(19-6-1-2-7-19)21(27)23-18-10-8-16(9-11-18)20(25)26/h3-5,14,16,18-19H,1-2,6-13H2,(H,23,27)(H,25,26)
InChIKeyIOXVODHJAQSKSY-UHFFFAOYSA-N
XLogP3.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-(3-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60808861
4-[[oxolan-3-yl(2-phenylethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024406
N-cyclopentyl-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119821577
[(1S,2R)-2-aminocyclopentyl]-[2-(3-fluorophenyl)ethyl]carbamic acid
CID 69165945
2-[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]pyridine-4-carboxylic acid
CID 122056065
1-cyclohexyl-3-[2-(3-fluorophenyl)ethyl]-1-methylurea
CID 108901132
3-cyclopentyl-1-ethyl-1-[(3-fluorophenyl)methyl]urea
CID 38162216
[2-(tert-butylamino)cyclopentyl]-[2-(3-fluorophenyl)ethyl]carbamic acid
CID 67338341
N-(4-chlorocyclohexyl)-2-(3-fluorophenyl)acetamide
CID 114296854
4-[[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023830
3-(2-aminophenyl)-N-cyclopentyl-N-[2-(3-fluorophenyl)ethyl]propanamide;hydrochloride
CID 120611880
4-[[cyclopropyl(naphthalen-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025022

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122024382) is 4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N(CCc2cccc(F)c2)C2CCCC2)CC1.
What is the InChIKey of 4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is IOXVODHJAQSKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3/c22-17-5-3-4-15(14-17)12-13-24(19-6-1-2-7-19)21(27)23-18-10-8-16(9-11-18)20(25)26/h3-5,14,16,18-19H,1-2,6-13H2,(H,23,27)(H,25,26).
What are the key properties of 4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 376.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).