4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid

C17H20FN3O2 — CID 120509822

IUPAC4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2ccc(-n3ccnc3)c(F)c2)CC1
InChIInChI=1S/C17H20FN3O2/c18-15-9-12(1-6-16(15)21-8-7-19-11-21)10-20-14-4-2-13(3-5-14)17(22)23/h1,6-9,11,13-14,20H,2-5,10H2,(H,22,23)
InChIKeyOUCGWMBPADYUAM-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.74
Rot. Bonds5

About 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid

4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509822) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509822
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2ccc(-n3ccnc3)c(F)c2)CC1
InChIInChI=1S/C17H20FN3O2/c18-15-9-12(1-6-16(15)21-8-7-19-11-21)10-20-14-4-2-13(3-5-14)17(22)23/h1,6-9,11,13-14,20H,2-5,10H2,(H,22,23)
InChIKeyOUCGWMBPADYUAM-UHFFFAOYSA-N
XLogP2.74
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119863400
1-[5-[(cyclopropylamino)methyl]-2-fluorophenyl]piperidine-4-carboxylic acid
CID 84753304
cis-(1R,2S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 95192041
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 86898842
N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]cyclopropanamine
CID 114854126
4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81155541
1-cyclobutyl-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-phenylmethanamine
CID 86893244
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256995
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pyrimidin-2-amine
CID 47406236
(2R,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124703470
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-piperidin-4-ylbutanamide
CID 119863385
1-cyclohexyl-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110957039

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid (CID 120509822) is 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2ccc(-n3ccnc3)c(F)c2)CC1.
What is the InChIKey of 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is OUCGWMBPADYUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c18-15-9-12(1-6-16(15)21-8-7-19-11-21)10-20-14-4-2-13(3-5-14)17(22)23/h1,6-9,11,13-14,20H,2-5,10H2,(H,22,23).
What are the key properties of 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid?
4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 317.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).