1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride

C18H25Cl2FN4O — CID 119863330

IUPAC1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCc1nccn1-c1ccc(CNC(=O)C2(N)CCCCC2)cc1F.Cl.Cl
InChIInChI=1S/C18H23FN4O.2ClH/c1-13-21-9-10-23(13)16-6-5-14(11-15(16)19)12-22-17(24)18(20)7-3-2-4-8-18;;/h5-6,9-11H,2-4,7-8,12,20H2,1H3,(H,22,24);2*1H
InChIKeyGNSUTQDRQFLHII-UHFFFAOYSA-N
MW403.33 g/mol
LogP3.44
Rot. Bonds4

About 1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride

1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride (PubChem CID 119863330) has the molecular formula C18H25Cl2FN4O and a molecular weight of 403.33 g/mol. Its IUPAC name is 1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
PubChem CID119863330
Molecular FormulaC18H25Cl2FN4O
Molecular Weight403.33 g/mol
Exact Mass402.14
IUPAC Name1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCc1nccn1-c1ccc(CNC(=O)C2(N)CCCCC2)cc1F.Cl.Cl
InChIInChI=1S/C18H23FN4O.2ClH/c1-13-21-9-10-23(13)16-6-5-14(11-15(16)19)12-22-17(24)18(20)7-3-2-4-8-18;;/h5-6,9-11H,2-4,7-8,12,20H2,1H3,(H,22,24);2*1H
InChIKeyGNSUTQDRQFLHII-UHFFFAOYSA-N
XLogP3.44
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119863331
2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 126783444
1-amino-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119848271
3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide
CID 120503327
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 47768392
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739506
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-sulfamoylphenyl)acetamide
CID 56512613
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxypentyl)urea
CID 111338279
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-hydroxypiperidine-1-carboxamide
CID 47768178
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-hydroxynaphthalene-2-carboxamide
CID 60584922
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111505315
ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164001

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
The IUPAC name of 1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride (CID 119863330) is 1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride.
What is the SMILES notation for 1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
The canonical SMILES for 1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride is Cc1nccn1-c1ccc(CNC(=O)C2(N)CCCCC2)cc1F.Cl.Cl.
What is the InChIKey of 1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
The InChIKey is GNSUTQDRQFLHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O.2ClH/c1-13-21-9-10-23(13)16-6-5-14(11-15(16)19)12-22-17(24)18(20)7-3-2-4-8-18;;/h5-6,9-11H,2-4,7-8,12,20H2,1H3,(H,22,24);2*1H.
What are the key properties of 1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 403.33 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 119863330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).