[1-[2-[3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone

C41H44FN5O5 — CID 15542880

IUPAC[1-[2-[3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(F)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C41H44FN5O5/c1-50-35-24-29(25-36(51-2)38(35)52-3)40(49)46-23-18-41(27-46,30-11-13-31(42)14-12-30)17-22-45-20-15-28(16-21-45)37(48)39-44-33-9-4-5-10-34(33)47(39)26-32-8-6-7-19-43-32/h4-14,19,24-25,28H,15-18,20-23,26-27H2,1-3H3
InChIKeyLQNLNHOIPAAEJI-UHFFFAOYSA-N
MW705.83 g/mol
LogP6.41
Rot. Bonds12

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

[1-[2-[3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone (PubChem CID 15542880) has the molecular formula C41H44FN5O5 and a molecular weight of 705.83 g/mol. Its IUPAC name is [1-[2-[3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone.

Molecular Properties

Compound Name[1-[2-[3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
PubChem CID15542880
Molecular FormulaC41H44FN5O5
Molecular Weight705.83 g/mol
Exact Mass705.33
IUPAC Name[1-[2-[3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(F)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C41H44FN5O5/c1-50-35-24-29(25-36(51-2)38(35)52-3)40(49)46-23-18-41(27-46,30-11-13-31(42)14-12-30)17-22-45-20-15-28(16-21-45)37(48)39-44-33-9-4-5-10-34(33)47(39)26-32-8-6-7-19-43-32/h4-14,19,24-25,28H,15-18,20-23,26-27H2,1-3H3
InChIKeyLQNLNHOIPAAEJI-UHFFFAOYSA-N
XLogP6.41
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.83
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-[2-[3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-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-[2-[3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone?
The IUPAC name of [1-[2-[3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone (CID 15542880) is [1-[2-[3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone.
What is the SMILES notation for [1-[2-[3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone?
The canonical SMILES for [1-[2-[3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone is COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(F)cc3)C2)cc(OC)c1OC.
What is the InChIKey of [1-[2-[3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone?
The InChIKey is LQNLNHOIPAAEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44FN5O5/c1-50-35-24-29(25-36(51-2)38(35)52-3)40(49)46-23-18-41(27-46,30-11-13-31(42)14-12-30)17-22-45-20-15-28(16-21-45)37(48)39-44-33-9-4-5-10-34(33)47(39)26-32-8-6-7-19-43-32/h4-14,19,24-25,28H,15-18,20-23,26-27H2,1-3H3.
What are the key properties of [1-[2-[3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone?
[1-[2-[3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone has a molecular weight of 705.83 g/mol, XLogP of 6.41, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone is sourced from PubChem (CID 15542880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).