N-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C37H41Cl2F6N5O — CID 21223576

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCCCCn1c(N2CCCN(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/C37H41Cl2F6N5O/c1-3-4-7-16-50-33-10-6-5-9-32(33)46-35(50)49-15-8-14-48(18-19-49)17-13-26(25-11-12-30(38)31(39)22-25)24-47(2)34(51)27-20-28(36(40,41)42)23-29(21-27)37(43,44)45/h5-6,9-12,20-23,26H,3-4,7-8,13-19,24H2,1-2H3
InChIKeyUACLROHTZWPGKZ-UHFFFAOYSA-N
MW756.66 g/mol
LogP10.03
Rot. Bonds12

About N-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 21223576) has the molecular formula C37H41Cl2F6N5O and a molecular weight of 756.66 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID21223576
Molecular FormulaC37H41Cl2F6N5O
Molecular Weight756.66 g/mol
Exact Mass755.26
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCCCCn1c(N2CCCN(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/C37H41Cl2F6N5O/c1-3-4-7-16-50-33-10-6-5-9-32(33)46-35(50)49-15-8-14-48(18-19-49)17-13-26(25-11-12-30(38)31(39)22-25)24-47(2)34(51)27-20-28(36(40,41)42)23-29(21-27)37(43,44)45/h5-6,9-12,20-23,26H,3-4,7-8,13-19,24H2,1-2H3
InChIKeyUACLROHTZWPGKZ-UHFFFAOYSA-N
XLogP10.03
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.66
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-Dichlorobenzyl)-2-Methyl-N-[(1r)-1-Phenylpropyl]-1h-Benzimidazole-5-Carboxamide
CID 44132499
2-(4-Chlorophenyl)-1-{3-[4-(3-(4-methylbenzoylamino)phenyl)piperidin-1-yl]propyl}-1h-benzimidazole
CID 25114724
[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
[4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone
CID 25133963
1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 42641524
1-[(3,4-dichlorophenyl)methyl]-2-methyl-N-(1-phenylpropyl)benzimidazole-5-carboxamide
CID 44132498
1-[(3,4-dichlorophenyl)methyl]-2-methyl-N-[(1R)-1-phenylethyl]benzimidazole-5-carboxamide
CID 44132500
1-[(3,4-dichlorophenyl)methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzimidazole-5-carboxamide
CID 44132501
1-[(3,4-dichlorophenyl)methyl]-2-methyl-N-[(1S)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132657
1-[(3,4-dichlorophenyl)methyl]-2-ethyl-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132660
1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-propan-2-ylbenzimidazole-5-carboxamide
CID 44132816
N-[4-[4-(1H-Benzoimidazol-2-yl)-piperidin-1-yl]-2-(3,4-dichloro-phenyl)-butyl]-N-methyl-benzamide
CID 44310150

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 21223576) is N-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CCCCCn1c(N2CCCN(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-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is UACLROHTZWPGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41Cl2F6N5O/c1-3-4-7-16-50-33-10-6-5-9-32(33)46-35(50)49-15-8-14-48(18-19-49)17-13-26(25-11-12-30(38)31(39)22-25)24-47(2)34(51)27-20-28(36(40,41)42)23-29(21-27)37(43,44)45/h5-6,9-12,20-23,26H,3-4,7-8,13-19,24H2,1-2H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 756.66 g/mol, XLogP of 10.03, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 21223576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).