N-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate

C40H46F2N6O5 — CID 157257222

IUPACN-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate
SMILESCNC1CCCC1.COc1cc(-c2cn(C(=O)N(C)C3CCCC3)cn2)ccc1F.COc1cc(-c2cn(C(=O)Oc3ccccc3)cn2)ccc1F
InChIInChI=1S/C17H20FN3O2.C17H13FN2O3.C6H13N/c1-20(13-5-3-4-6-13)17(22)21-10-15(19-11-21)12-7-8-14(18)16(9-12)23-2;1-22-16-9-12(7-8-14(16)18)15-10-20(11-19-15)17(21)23-13-5-3-2-4-6-13;1-7-6-4-2-3-5-6/h7-11,13H,3-6H2,1-2H3;2-11H,1H3;6-7H,2-5H2,1H3
InChIKeyAXAKZWTZPQBGJR-UHFFFAOYSA-N
MW728.84 g/mol
LogP8.43
Rot. Bonds7

About N-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate

N-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate (PubChem CID 157257222) has the molecular formula C40H46F2N6O5 and a molecular weight of 728.84 g/mol. Its IUPAC name is N-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate.

Molecular Properties

Compound NameN-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate
PubChem CID157257222
Molecular FormulaC40H46F2N6O5
Molecular Weight728.84 g/mol
Exact Mass728.35
IUPAC NameN-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate
SMILESCNC1CCCC1.COc1cc(-c2cn(C(=O)N(C)C3CCCC3)cn2)ccc1F.COc1cc(-c2cn(C(=O)Oc3ccccc3)cn2)ccc1F
InChIInChI=1S/C17H20FN3O2.C17H13FN2O3.C6H13N/c1-20(13-5-3-4-6-13)17(22)21-10-15(19-11-21)12-7-8-14(18)16(9-12)23-2;1-22-16-9-12(7-8-14(16)18)15-10-20(11-19-15)17(21)23-13-5-3-2-4-6-13;1-7-6-4-2-3-5-6/h7-11,13H,3-6H2,1-2H3;2-11H,1H3;6-7H,2-5H2,1H3
InChIKeyAXAKZWTZPQBGJR-UHFFFAOYSA-N
XLogP8.43
TPSA112.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.84
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

12-Benzyl-4-(3-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11036467
2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 86580547
2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 86580548
2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(3-methylpyrrolidin-1-yl)ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 86580708
2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-(2-piperidin-1-ylethyl)phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 86582816
2-[4-[4-[2-(diethylamino)ethyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)imidazol-1-yl]-N-propan-2-ylacetamide
CID 90370540
1-[1-(2-Methoxyethyl)-5-(3-methoxyphenyl)-1H-imidazol-2-YL]-3-(3-methoxypropyl)urea
CID 22577968
1-Cyclopentyl-3-[1-(2-methoxyethyl)-5-(3-methoxyphenyl)-1H-imidazol-2-YL]urea
CID 22577969
1-[1-(2-Methoxyethyl)-5-(3-methoxyphenyl)imidazol-2-yl]-3-propan-2-ylurea
CID 22577977
1-[1-(2-Methoxyethyl)-5-(3-methoxyphenyl)-1H-imidazol-2-YL]-3-(3-methylbutyl)urea
CID 22577978
1-[1-(2-Methoxyethyl)-5-(3-methoxyphenyl)-1H-imidazol-2-YL]-3-(2-methylpropyl)urea
CID 22577981
benzyl N-[[1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)imidazol-2-yl]methyl]carbamate
CID 22016815

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate?
The IUPAC name of N-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate (CID 157257222) is N-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate.
What is the SMILES notation for N-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate?
The canonical SMILES for N-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate is CNC1CCCC1.COc1cc(-c2cn(C(=O)N(C)C3CCCC3)cn2)ccc1F.COc1cc(-c2cn(C(=O)Oc3ccccc3)cn2)ccc1F.
What is the InChIKey of N-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate?
The InChIKey is AXAKZWTZPQBGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2.C17H13FN2O3.C6H13N/c1-20(13-5-3-4-6-13)17(22)21-10-15(19-11-21)12-7-8-14(18)16(9-12)23-2;1-22-16-9-12(7-8-14(16)18)15-10-20(11-19-15)17(21)23-13-5-3-2-4-6-13;1-7-6-4-2-3-5-6/h7-11,13H,3-6H2,1-2H3;2-11H,1H3;6-7H,2-5H2,1H3.
What are the key properties of N-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate?
N-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate has a molecular weight of 728.84 g/mol, XLogP of 8.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate is sourced from PubChem (CID 157257222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).