N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C82H79F6N13O6 — CID 161292822

IUPACN-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccc(CCO)cc1)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H29F3N4O2.C27H25F3N4O.C26H25N5O3/c30-29(31,32)23-6-4-5-22(18-23)27(38)34-28-33-25-17-21(19-35-14-2-1-3-15-35)9-12-26(25)36(28)24-10-7-20(8-11-24)13-16-37;28-27(29,30)21-9-7-8-20(17-21)25(35)32-26-31-23-16-19(18-33-14-5-2-6-15-33)12-13-24(23)34(26)22-10-3-1-4-11-22;32-25(20-8-7-11-22(17-20)31(33)34)28-26-27-23-16-19(18-29-14-5-2-6-15-29)12-13-24(23)30(26)21-9-3-1-4-10-21/h4-12,17-18,37H,1-3,13-16,19H2,(H,33,34,38);1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,31,32,35);1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,27,28,32)
InChIKeyVGOTYMZMPXRBOD-UHFFFAOYSA-N
MW1456.61 g/mol
LogP17.27
Rot. Bonds18

About N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 161292822) has the molecular formula C82H79F6N13O6 and a molecular weight of 1456.61 g/mol. Its IUPAC name is N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID161292822
Molecular FormulaC82H79F6N13O6
Molecular Weight1456.61 g/mol
Exact Mass1455.62
IUPAC NameN-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccc(CCO)cc1)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H29F3N4O2.C27H25F3N4O.C26H25N5O3/c30-29(31,32)23-6-4-5-22(18-23)27(38)34-28-33-25-17-21(19-35-14-2-1-3-15-35)9-12-26(25)36(28)24-10-7-20(8-11-24)13-16-37;28-27(29,30)21-9-7-8-20(17-21)25(35)32-26-31-23-16-19(18-33-14-5-2-6-15-33)12-13-24(23)34(26)22-10-3-1-4-11-22;32-25(20-8-7-11-22(17-20)31(33)34)28-26-27-23-16-19(18-29-14-5-2-6-15-29)12-13-24(23)30(26)21-9-3-1-4-10-21/h4-12,17-18,37H,1-3,13-16,19H2,(H,33,34,38);1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,31,32,35);1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,27,28,32)
InChIKeyVGOTYMZMPXRBOD-UHFFFAOYSA-N
XLogP17.27
TPSA213.85 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.61
LogP ≤ 517.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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

N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 21899142
bis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate
CID 88821868
N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[5-methyl-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118396001
CID 118396002
CID 118396002
Ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid
CID 157322286
3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-[(2R)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(6-oxocyclohexa-1,3-dien-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 157322828
N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[4-(hydroxymethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide;N-[1-[4-[2-(methylamino)ethyl]cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 157377364
CID 157436611
CID 157436611
carbononitridic bromide;1-[(4-fluoro-3-nitrophenyl)methyl]piperidine;methane;2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)aniline;1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-amine;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;propane;3-(trifluoromethyl)benzoic acid
CID 157725807
sodium;carbononitridic bromide;3-fluoroaniline;4-fluoro-3-nitrobenzaldehyde;4-fluoro-3-nitrobenzoic acid;(4-fluoro-3-nitrophenyl)methanol;1-[(4-fluoro-3-nitrophenyl)methyl]piperidine;N-(3-fluorophenyl)-2-methyl-4-(piperidin-1-ylmethyl)aniline;1-(3-fluorophenyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-amine;N-[1-(3-fluorophenyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;oxolan-2-ylboranuide;piperidine;3-(trifluoromethyl)benzoic acid;hypochlorite
CID 157931764
N-[5-formyl-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[5-(hydroxymethyl)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;methane;piperidine
CID 158325484
CID 159000619
CID 159000619

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 161292822) is N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccc(CCO)cc1)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is VGOTYMZMPXRBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2.C27H25F3N4O.C26H25N5O3/c30-29(31,32)23-6-4-5-22(18-23)27(38)34-28-33-25-17-21(19-35-14-2-1-3-15-35)9-12-26(25)36(28)24-10-7-20(8-11-24)13-16-37;28-27(29,30)21-9-7-8-20(17-21)25(35)32-26-31-23-16-19(18-33-14-5-2-6-15-33)12-13-24(23)34(26)22-10-3-1-4-11-22;32-25(20-8-7-11-22(17-20)31(33)34)28-26-27-23-16-19(18-29-14-5-2-6-15-29)12-13-24(23)30(26)21-9-3-1-4-10-21/h4-12,17-18,37H,1-3,13-16,19H2,(H,33,34,38);1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,31,32,35);1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,27,28,32).
What are the key properties of N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 1456.61 g/mol, XLogP of 17.27, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 161292822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).