1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate

C55H60F2N8O7 — CID 158397355

IUPAC1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate
SMILESCCC1CCN(Cc2ccccc2)CC1.COc1cc(-c2cn(C(=O)N(C)C3CCN(Cc4ccccc4)CC3)cn2)ccc1F.COc1cc(-c2cn(C(=O)Oc3ccc([N+](=O)[O-])cc3)cn2)ccc1F
InChIInChI=1S/C24H27FN4O2.C17H12FN3O5.C14H21N/c1-27(20-10-12-28(13-11-20)15-18-6-4-3-5-7-18)24(30)29-16-22(26-17-29)19-8-9-21(25)23(14-19)31-2;1-25-16-8-11(2-7-14(16)18)15-9-20(10-19-15)17(22)26-13-5-3-12(4-6-13)21(23)24;1-2-13-8-10-15(11-9-13)12-14-6-4-3-5-7-14/h3-9,14,16-17,20H,10-13,15H2,1-2H3;2-10H,1H3;3-7,13H,2,8-12H2,1H3
InChIKeyGXRDSQMZTQVDIG-UHFFFAOYSA-N
MW983.13 g/mol
LogP11.22
Rot. Bonds12

About 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate

1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate (PubChem CID 158397355) has the molecular formula C55H60F2N8O7 and a molecular weight of 983.13 g/mol. Its IUPAC name is 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate.

Molecular Properties

Compound Name1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate
PubChem CID158397355
Molecular FormulaC55H60F2N8O7
Molecular Weight983.13 g/mol
Exact Mass982.46
IUPAC Name1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate
SMILESCCC1CCN(Cc2ccccc2)CC1.COc1cc(-c2cn(C(=O)N(C)C3CCN(Cc4ccccc4)CC3)cn2)ccc1F.COc1cc(-c2cn(C(=O)Oc3ccc([N+](=O)[O-])cc3)cn2)ccc1F
InChIInChI=1S/C24H27FN4O2.C17H12FN3O5.C14H21N/c1-27(20-10-12-28(13-11-20)15-18-6-4-3-5-7-18)24(30)29-16-22(26-17-29)19-8-9-21(25)23(14-19)31-2;1-25-16-8-11(2-7-14(16)18)15-9-20(10-19-15)17(22)26-13-5-3-12(4-6-13)21(23)24;1-2-13-8-10-15(11-9-13)12-14-6-4-3-5-7-14/h3-9,14,16-17,20H,10-13,15H2,1-2H3;2-10H,1H3;3-7,13H,2,8-12H2,1H3
InChIKeyGXRDSQMZTQVDIG-UHFFFAOYSA-N
XLogP11.22
TPSA150.33 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.13
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-Nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate
CID 89566027
(4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate
CID 90459133
(4-nitrophenyl) 4-[(R)-[[(2S)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate
CID 90459135
N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[[4-[[[2-(4-fluoro-3-methoxyphenyl)-2-(methylideneamino)ethenyl]-methylcarbamoyl]-methylamino]piperidin-1-yl]methyl]phenyl]methyl]imidazole-1-carboxamide
CID 91135582
(4-Nitrophenyl) 3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 174606562
N-(1-(4-methoxyphenyl)piperidin-4-yl)-N-methyl-4-(3-nitrophenyl)-1H-imidazole-1-carboxamide
CID 117847487
N-(1-(3-methoxybenzyl)piperidin-4-yl)-N-methyl-4-(3-nitrophenyl)-1H-imidazole-1-carboxamide
CID 117847737
1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate
CID 157051989
Tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(4-phenylmethoxyphenyl)imidazole-1-carboxylate
CID 157140477
N-cyclopentyl-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;N-methylcyclopentanamine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate
CID 157257222
Bis([4-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate);dihydrochloride
CID 157369754
morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate
CID 157414561

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate?
The IUPAC name of 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate (CID 158397355) is 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate.
What is the SMILES notation for 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate?
The canonical SMILES for 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate is CCC1CCN(Cc2ccccc2)CC1.COc1cc(-c2cn(C(=O)N(C)C3CCN(Cc4ccccc4)CC3)cn2)ccc1F.COc1cc(-c2cn(C(=O)Oc3ccc([N+](=O)[O-])cc3)cn2)ccc1F.
What is the InChIKey of 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate?
The InChIKey is GXRDSQMZTQVDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2.C17H12FN3O5.C14H21N/c1-27(20-10-12-28(13-11-20)15-18-6-4-3-5-7-18)24(30)29-16-22(26-17-29)19-8-9-21(25)23(14-19)31-2;1-25-16-8-11(2-7-14(16)18)15-9-20(10-19-15)17(22)26-13-5-3-12(4-6-13)21(23)24;1-2-13-8-10-15(11-9-13)12-14-6-4-3-5-7-14/h3-9,14,16-17,20H,10-13,15H2,1-2H3;2-10H,1H3;3-7,13H,2,8-12H2,1H3.
What are the key properties of 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate?
1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate has a molecular weight of 983.13 g/mol, XLogP of 11.22, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate is sourced from PubChem (CID 158397355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).