[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone

C43H44F4N4O5 — CID 15542673

IUPAC[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(C(F)(F)F)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C43H44F4N4O5/c1-54-36-24-30(25-37(55-2)39(36)56-3)41(53)50-23-19-42(27-50,31-10-12-32(13-11-31)43(45,46)47)18-22-49-20-16-29(17-21-49)38(52)40-48-34-6-4-5-7-35(34)51(40)26-28-8-14-33(44)15-9-28/h4-15,24-25,29H,16-23,26-27H2,1-3H3
InChIKeyBEYBSSSCFNIKNG-UHFFFAOYSA-N
MW772.84 g/mol
LogP8.04
Rot. Bonds12

About [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone

[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone (PubChem CID 15542673) has the molecular formula C43H44F4N4O5 and a molecular weight of 772.84 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
PubChem CID15542673
Molecular FormulaC43H44F4N4O5
Molecular Weight772.84 g/mol
Exact Mass772.32
IUPAC Name[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(C(F)(F)F)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C43H44F4N4O5/c1-54-36-24-30(25-37(55-2)39(36)56-3)41(53)50-23-19-42(27-50,31-10-12-32(13-11-31)43(45,46)47)18-22-49-20-16-29(17-21-49)38(52)40-48-34-6-4-5-7-35(34)51(40)26-28-8-14-33(44)15-9-28/h4-15,24-25,29H,16-23,26-27H2,1-3H3
InChIKeyBEYBSSSCFNIKNG-UHFFFAOYSA-N
XLogP8.04
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.84
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?
The IUPAC name of [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone (CID 15542673) is [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone is COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(C(F)(F)F)cc3)C2)cc(OC)c1OC.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?
The InChIKey is BEYBSSSCFNIKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F4N4O5/c1-54-36-24-30(25-37(55-2)39(36)56-3)41(53)50-23-19-42(27-50,31-10-12-32(13-11-31)43(45,46)47)18-22-49-20-16-29(17-21-49)38(52)40-48-34-6-4-5-7-35(34)51(40)26-28-8-14-33(44)15-9-28/h4-15,24-25,29H,16-23,26-27H2,1-3H3.
What are the key properties of [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?
[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone has a molecular weight of 772.84 g/mol, XLogP of 8.04, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-[4-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 15542673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).