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

C43H45FN4O7 — CID 10123138

IUPAC[1-[2-[3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc4c(c3)OCO4)C2)cc(OC)c1OC
InChIInChI=1S/C43H45FN4O7/c1-51-37-22-30(23-38(52-2)40(37)53-3)42(50)47-21-17-43(26-47,31-10-13-35-36(24-31)55-27-54-35)16-20-46-18-14-29(15-19-46)39(49)41-45-33-6-4-5-7-34(33)48(41)25-28-8-11-32(44)12-9-28/h4-13,22-24,29H,14-21,25-27H2,1-3H3
InChIKeyUSQNYIPSWUNBEC-UHFFFAOYSA-N
MW748.85 g/mol
LogP6.75
Rot. Bonds12

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

[1-[2-[3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone (PubChem CID 10123138) has the molecular formula C43H45FN4O7 and a molecular weight of 748.85 g/mol. Its IUPAC name is [1-[2-[3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone.

Molecular Properties

Compound Name[1-[2-[3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
PubChem CID10123138
Molecular FormulaC43H45FN4O7
Molecular Weight748.85 g/mol
Exact Mass748.33
IUPAC Name[1-[2-[3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc4c(c3)OCO4)C2)cc(OC)c1OC
InChIInChI=1S/C43H45FN4O7/c1-51-37-22-30(23-38(52-2)40(37)53-3)42(50)47-21-17-43(26-47,31-10-13-35-36(24-31)55-27-54-35)16-20-46-18-14-29(15-19-46)39(49)41-45-33-6-4-5-7-34(33)48(41)25-28-8-11-32(44)12-9-28/h4-13,22-24,29H,14-21,25-27H2,1-3H3
InChIKeyUSQNYIPSWUNBEC-UHFFFAOYSA-N
XLogP6.75
TPSA104.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.85
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone?
The IUPAC name of [1-[2-[3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone (CID 10123138) is [1-[2-[3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone.
What is the SMILES notation for [1-[2-[3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone?
The canonical SMILES for [1-[2-[3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone is COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc4c(c3)OCO4)C2)cc(OC)c1OC.
What is the InChIKey of [1-[2-[3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone?
The InChIKey is USQNYIPSWUNBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45FN4O7/c1-51-37-22-30(23-38(52-2)40(37)53-3)42(50)47-21-17-43(26-47,31-10-13-35-36(24-31)55-27-54-35)16-20-46-18-14-29(15-19-46)39(49)41-45-33-6-4-5-7-34(33)48(41)25-28-8-11-32(44)12-9-28/h4-13,22-24,29H,14-21,25-27H2,1-3H3.
What are the key properties of [1-[2-[3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone?
[1-[2-[3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone has a molecular weight of 748.85 g/mol, XLogP of 6.75, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone is sourced from PubChem (CID 10123138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).