N-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide

C31H37F3N8O2 — CID 157042089

IUPACN-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide
SMILESCCNCCNCc1ccc(Nc2nc3ccc(Oc4ccnc(NC(=O)C5CCNCC5)c4)cc3n2C)cc1C(F)(F)F
InChIInChI=1S/C31H37F3N8O2/c1-3-35-14-15-37-19-21-4-5-22(16-25(21)31(32,33)34)39-30-40-26-7-6-23(17-27(26)42(30)2)44-24-10-13-38-28(18-24)41-29(43)20-8-11-36-12-9-20/h4-7,10,13,16-18,20,35-37H,3,8-9,11-12,14-15,19H2,1-2H3,(H,39,40)(H,38,41,43)
InChIKeyWROKGMPDJMHJPE-UHFFFAOYSA-N
MW610.69 g/mol
LogP5.16
Rot. Bonds12

About N-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide

N-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 157042089) has the molecular formula C31H37F3N8O2 and a molecular weight of 610.69 g/mol. Its IUPAC name is N-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide
PubChem CID157042089
Molecular FormulaC31H37F3N8O2
Molecular Weight610.69 g/mol
Exact Mass610.30
IUPAC NameN-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide
SMILESCCNCCNCc1ccc(Nc2nc3ccc(Oc4ccnc(NC(=O)C5CCNCC5)c4)cc3n2C)cc1C(F)(F)F
InChIInChI=1S/C31H37F3N8O2/c1-3-35-14-15-37-19-21-4-5-22(16-25(21)31(32,33)34)39-30-40-26-7-6-23(17-27(26)42(30)2)44-24-10-13-38-28(18-24)41-29(43)20-8-11-36-12-9-20/h4-7,10,13,16-18,20,35-37H,3,8-9,11-12,14-15,19H2,1-2H3,(H,39,40)(H,38,41,43)
InChIKeyWROKGMPDJMHJPE-UHFFFAOYSA-N
XLogP5.16
TPSA117.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 55.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Raf265
CID 11656518
N-(1-(8-((3-methyl-4-((1-methyl-1H-benzo(d)imidazol-5-yl)oxy)phenyl)amino)pyrimido(5,4-d)pyrimidin-2-yl)piperidin-4-yl)acrylamide
CID 160283094
Benzimidazole-urea, 50
CID 10120050
Benzimidazole-urea, 33
CID 10206527
Benzimidazole-urea, 31
CID 10278843
4-({2-[(4-tert-butylphenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 21037364
N-methyl-4-[(2-{[4-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22040627
N-methyl-4-[(2-{methyl[2-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22040937
1-Methyl-2-[3-(trifluoromethyl)phenylamino]-5-[2-(methylcarbamoyl)-4-pyridinyloxy]-1H-benzoimidazole
CID 22040941
N-methyl-4-[(2-{[3-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22041119
N-methyl-4-[(2-{methyl[4-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22041171
4-({2-[(3-tert-butylphenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22041319

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of N-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide (CID 157042089) is N-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide is CCNCCNCc1ccc(Nc2nc3ccc(Oc4ccnc(NC(=O)C5CCNCC5)c4)cc3n2C)cc1C(F)(F)F.
What is the InChIKey of N-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is WROKGMPDJMHJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N8O2/c1-3-35-14-15-37-19-21-4-5-22(16-25(21)31(32,33)34)39-30-40-26-7-6-23(17-27(26)42(30)2)44-24-10-13-38-28(18-24)41-29(43)20-8-11-36-12-9-20/h4-7,10,13,16-18,20,35-37H,3,8-9,11-12,14-15,19H2,1-2H3,(H,39,40)(H,38,41,43).
What are the key properties of N-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide?
N-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 610.69 g/mol, XLogP of 5.16, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 157042089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).