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

C49H56F2N8O4 — CID 91135582

IUPACN-(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
SMILESC=NC(=CN(C)C(=O)N(C)C1CCN(Cc2ccc(CN(C(=O)n3cnc(-c4ccc(OC)c(F)c4)c3)C3CCN(Cc4ccccc4)CC3)cc2)CC1)c1ccc(F)c(OC)c1
InChIInChI=1S/C49H56F2N8O4/c1-52-44(39-15-17-42(50)47(28-39)63-5)32-54(2)48(60)55(3)40-19-23-56(24-20-40)30-36-11-13-37(14-12-36)31-59(41-21-25-57(26-22-41)29-35-9-7-6-8-10-35)49(61)58-33-45(53-34-58)38-16-18-46(62-4)43(51)27-38/h6-18,27-28,32-34,40-41H,1,19-26,29-31H2,2-5H3
InChIKeyGJTUIDZUCWKSNY-UHFFFAOYSA-N
MW859.04 g/mol
LogP8.63
Rot. Bonds14

About 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

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 (PubChem CID 91135582) has the molecular formula C49H56F2N8O4 and a molecular weight of 859.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID91135582
Molecular FormulaC49H56F2N8O4
Molecular Weight859.04 g/mol
Exact Mass858.44
IUPAC NameN-(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
SMILESC=NC(=CN(C)C(=O)N(C)C1CCN(Cc2ccc(CN(C(=O)n3cnc(-c4ccc(OC)c(F)c4)c3)C3CCN(Cc4ccccc4)CC3)cc2)CC1)c1ccc(F)c(OC)c1
InChIInChI=1S/C49H56F2N8O4/c1-52-44(39-15-17-42(50)47(28-39)63-5)32-54(2)48(60)55(3)40-19-23-56(24-20-40)30-36-11-13-37(14-12-36)31-59(41-21-25-57(26-22-41)29-35-9-7-6-8-10-35)49(61)58-33-45(53-34-58)38-16-18-46(62-4)43(51)27-38/h6-18,27-28,32-34,40-41H,1,19-26,29-31H2,2-5H3
InChIKeyGJTUIDZUCWKSNY-UHFFFAOYSA-N
XLogP8.63
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.04
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

12-Benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11761265
4-(4-methoxyphenyl)-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-imidazole
CID 6539911
2-[4-(3-Methoxy-4-methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71573458
2-[4-(4-Ethoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71585718
Brd4 D1-IN-2
CID 163196284
2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine
CID 166119761
8-(2-Fluorobenzyl)-6-(3-methoxyphenyl)-2-(4-methoxyphenyl)-7-methyl-3-((methyl(2-(pyridin-2-yl)ethyl)amino)methyl)imidazo[1,2-a]pyrimidin-5(8H)-one
CID 9986320
8-(2-Fluoro-benzyl)-2,6-bis-(4-methoxy-phenyl)-7-methyl-3-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-8H-imidazo[1,2-a]pyrimidin-5-one
CID 44309390
6-(3,4-Dimethoxy-phenyl)-8-(2-fluoro-benzyl)-2-(4-methoxy-phenyl)-7-methyl-3-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-8H-imidazo[1,2-a]pyrimidin-5-one
CID 44309541
8-(2-Fluoro-benzyl)-6-(3-fluoro-phenyl)-2-(4-methoxy-phenyl)-7-methyl-3-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-8H-imidazo[1,2-a]pyrimidin-5-one
CID 44309617
8-(2-Fluoro-benzyl)-2-(4-methoxy-phenyl)-6-(2-methoxy-phenyl)-7-methyl-3-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-8H-imidazo[1,2-a]pyrimidin-5-one
CID 44309652
2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-(2-piperidin-1-ylethyl)phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 86582816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=NC(=CN(C)C(=O)N(C)C1CCN(Cc2ccc(CN(C(=O)n3cnc(-c4ccc(OC)c(F)c4)c3)C3CCN(Cc4ccccc4)CC3)cc2)CC1)c1ccc(F)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is GJTUIDZUCWKSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56F2N8O4/c1-52-44(39-15-17-42(50)47(28-39)63-5)32-54(2)48(60)55(3)40-19-23-56(24-20-40)30-36-11-13-37(14-12-36)31-59(41-21-25-57(26-22-41)29-35-9-7-6-8-10-35)49(61)58-33-45(53-34-58)38-16-18-46(62-4)43(51)27-38/h6-18,27-28,32-34,40-41H,1,19-26,29-31H2,2-5H3.
What are the key properties of 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?
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 has a molecular weight of 859.04 g/mol, XLogP of 8.63, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91135582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).