4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

C15H19FN2O3 — CID 61190166

IUPAC4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H19FN2O3/c16-12-5-1-10(2-6-12)9-17-15(21)18-13-7-3-11(4-8-13)14(19)20/h1-2,5-6,11,13H,3-4,7-9H2,(H,19,20)(H2,17,18,21)
InChIKeyPBBIWSNGVRTJGE-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.27
Rot. Bonds4

About 4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 61190166) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID61190166
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H19FN2O3/c16-12-5-1-10(2-6-12)9-17-15(21)18-13-7-3-11(4-8-13)14(19)20/h1-2,5-6,11,13H,3-4,7-9H2,(H,19,20)(H2,17,18,21)
InChIKeyPBBIWSNGVRTJGE-UHFFFAOYSA-N
XLogP2.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 66033001
cis-(1R,3S)-3-[(4-methoxyphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106324061
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000432
4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122010058
1-cyclopropyl-3-[(3-fluorophenyl)methyl]urea
CID 47171959
1-[[4-(2-aminoethyl)phenyl]methyl]-3-cyclopropylurea
CID 55104129
1-[(4-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
CID 94797733
4-[[2-(4-fluorophenyl)oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122009820
1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 7399659
1-benzyl-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 24664741
N-cyclopropyl-N'-[(4-fluorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108957398

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 61190166) is 4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCc1ccc(F)cc1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PBBIWSNGVRTJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c16-12-5-1-10(2-6-12)9-17-15(21)18-13-7-3-11(4-8-13)14(19)20/h1-2,5-6,11,13H,3-4,7-9H2,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61190166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).