4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid

C15H23F3N2O3 — CID 122089818

IUPAC4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC(C1CCCC1)C(F)(F)F
InChIInChI=1S/C15H23F3N2O3/c16-15(17,18)12(9-3-1-2-4-9)20-14(23)19-11-7-5-10(6-8-11)13(21)22/h9-12H,1-8H2,(H,21,22)(H2,19,20,23)
InChIKeyALXCUSILJKAKBR-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.05
Rot. Bonds4

About 4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122089818) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122089818
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Name4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC(C1CCCC1)C(F)(F)F
InChIInChI=1S/C15H23F3N2O3/c16-15(17,18)12(9-3-1-2-4-9)20-14(23)19-11-7-5-10(6-8-11)13(21)22/h9-12H,1-8H2,(H,21,22)(H2,19,20,23)
InChIKeyALXCUSILJKAKBR-UHFFFAOYSA-N
XLogP3.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[cyclobutyl(cyclopropyl)methyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122017165
4-(3-cyclohexylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122005026
4-(1-cyclopropylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61198859
4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122024777
4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
CID 14788218
4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 61465769
1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 99621484
(2S)-1-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide
CID 124591348
4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122024657
4-[(4-hydroxy-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122003330
4-[(2-cyclopentyl-2-methylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122007737
4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 61478888

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122089818) is 4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)NC(C1CCCC1)C(F)(F)F.
What is the InChIKey of 4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ALXCUSILJKAKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O3/c16-15(17,18)12(9-3-1-2-4-9)20-14(23)19-11-7-5-10(6-8-11)13(21)22/h9-12H,1-8H2,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122089818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).