N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C36H39Cl2F6N5O2 — CID 54422067

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCOCCn1c(NC2CCN(CCC(CN(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(Cl)c(Cl)c3)CC2)nc2ccccc21
InChIInChI=1S/C36H39Cl2F6N5O2/c1-3-51-17-16-49-32-7-5-4-6-31(32)46-34(49)45-28-11-14-48(15-12-28)13-10-24(23-8-9-29(37)30(38)20-23)22-47(2)33(50)25-18-26(35(39,40)41)21-27(19-25)36(42,43)44/h4-9,18-21,24,28H,3,10-17,22H2,1-2H3,(H,45,46)
InChIKeyWBNBZZREDUWOKG-UHFFFAOYSA-N
MW758.64 g/mol
LogP9.24
Rot. Bonds13

About N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 54422067) has the molecular formula C36H39Cl2F6N5O2 and a molecular weight of 758.64 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID54422067
Molecular FormulaC36H39Cl2F6N5O2
Molecular Weight758.64 g/mol
Exact Mass757.24
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCOCCn1c(NC2CCN(CCC(CN(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(Cl)c(Cl)c3)CC2)nc2ccccc21
InChIInChI=1S/C36H39Cl2F6N5O2/c1-3-51-17-16-49-32-7-5-4-6-31(32)46-34(49)45-28-11-14-48(15-12-28)13-10-24(23-8-9-29(37)30(38)20-23)22-47(2)33(50)25-18-26(35(39,40)41)21-27(19-25)36(42,43)44/h4-9,18-21,24,28H,3,10-17,22H2,1-2H3,(H,45,46)
InChIKeyWBNBZZREDUWOKG-UHFFFAOYSA-N
XLogP9.24
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.64
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]benzamide
CID 1121185
2-(4-Chlorophenyl)-1-{3-[4-(3-benzoylaminophenyl)piperidin-1-yl]propyl}-1h-benzimidazole
CID 25114723
2-(4-Chlorophenyl)-1-{3-[4-(3-(4-methylbenzoylamino)phenyl)piperidin-1-yl]propyl}-1h-benzimidazole
CID 25114724
2-(4-Chlorophenyl)-1-{3-[4-(3-(3-chlorobenzoylamino)phenyl)piperidin-1-yl]propyl}-1h-benzimidazole
CID 25114948
[4-(3,4-dichlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone
CID 25133962
1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 42641524
1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-propan-2-ylbenzimidazole-5-carboxamide
CID 44132816
4-chloro-N-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-yl]benzamide
CID 666066
N-[4-[4-(1H-Benzoimidazol-2-yl)-piperidin-1-yl]-2-(3,4-dichloro-phenyl)-butyl]-N-methyl-benzamide
CID 44310150
N-[4-(4-Benzoimidazol-1-yl-piperidin-1-yl)-2-(3,4-dichloro-phenyl)-butyl]-N-methyl-benzamide
CID 44310151
3-[1-(3H-benzimidazol-5-ylmethyl)piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide
CID 44525182
methyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate
CID 44534534

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 54422067) is N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CCOCCn1c(NC2CCN(CCC(CN(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(Cl)c(Cl)c3)CC2)nc2ccccc21.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is WBNBZZREDUWOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2F6N5O2/c1-3-51-17-16-49-32-7-5-4-6-31(32)46-34(49)45-28-11-14-48(15-12-28)13-10-24(23-8-9-29(37)30(38)20-23)22-47(2)33(50)25-18-26(35(39,40)41)21-27(19-25)36(42,43)44/h4-9,18-21,24,28H,3,10-17,22H2,1-2H3,(H,45,46).
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 758.64 g/mol, XLogP of 9.24, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 54422067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).