cis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide

C21H20FN3O — CID 166350083

IUPACcis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide
SMILESCc1ncn(-c2ccc(NC(=O)[C@]3(F)C[C@H]3c3ccccc3)cc2)c1C
InChIInChI=1S/C21H20FN3O/c1-14-15(2)25(13-23-14)18-10-8-17(9-11-18)24-20(26)21(22)12-19(21)16-6-4-3-5-7-16/h3-11,13,19H,12H2,1-2H3,(H,24,26)/t19-,21-/m0/s1
InChIKeyKPLCYUPHLKNZMM-FPOVZHCZSA-N
MW349.41 g/mol
LogP4.32
Rot. Bonds4

About cis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide

cis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide (PubChem CID 166350083) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is cis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide
PubChem CID166350083
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Namecis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide
SMILESCc1ncn(-c2ccc(NC(=O)[C@]3(F)C[C@H]3c3ccccc3)cc2)c1C
InChIInChI=1S/C21H20FN3O/c1-14-15(2)25(13-23-14)18-10-8-17(9-11-18)24-20(26)21(22)12-19(21)16-6-4-3-5-7-16/h3-11,13,19H,12H2,1-2H3,(H,24,26)/t19-,21-/m0/s1
InChIKeyKPLCYUPHLKNZMM-FPOVZHCZSA-N
XLogP4.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide
CID 166299186
1-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methoxycyclobutane-1-carboxamide
CID 167848155
2-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]bicyclo[3.1.0]hexane-1-carboxamide
CID 167873075
1-cyano-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclopropane-1-carboxamide
CID 167980158
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide
CID 167809894
2-cyclopropyl-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2-hydroxyacetamide
CID 166244572
2-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]acetamide
CID 167866582
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-hydroxy-2,2-dimethylpropanamide
CID 166241383
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydroxy-3-methylbutanamide
CID 166254454
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-fluoropyridine-2-carboxamide
CID 166327066
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-methylsulfonylcyclohexane-1-carboxamide
CID 166251163
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide
CID 166285379

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide (CID 166350083) is cis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide is Cc1ncn(-c2ccc(NC(=O)[C@]3(F)C[C@H]3c3ccccc3)cc2)c1C.
What is the InChIKey of cis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide?
The InChIKey is KPLCYUPHLKNZMM-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-14-15(2)25(13-23-14)18-10-8-17(9-11-18)24-20(26)21(22)12-19(21)16-6-4-3-5-7-16/h3-11,13,19H,12H2,1-2H3,(H,24,26)/t19-,21-/m0/s1.
What are the key properties of cis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide?
cis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 166350083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).