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

C42H43F3N4O5 — CID 10283825

IUPAC[1-[2-[3-(2,4-difluorophenyl)-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)(c3ccc(F)cc3F)C2)cc(OC)c1OC
InChIInChI=1S/C42H43F3N4O5/c1-52-36-22-29(23-37(53-2)39(36)54-3)41(51)48-21-17-42(26-48,32-13-12-31(44)24-33(32)45)16-20-47-18-14-28(15-19-47)38(50)40-46-34-6-4-5-7-35(34)49(40)25-27-8-10-30(43)11-9-27/h4-13,22-24,28H,14-21,25-26H2,1-3H3
InChIKeyPVOZTVLKZYEWDB-UHFFFAOYSA-N
MW740.82 g/mol
LogP7.30
Rot. Bonds12

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

[1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone (PubChem CID 10283825) has the molecular formula C42H43F3N4O5 and a molecular weight of 740.82 g/mol. Its IUPAC name is [1-[2-[3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
PubChem CID10283825
Molecular FormulaC42H43F3N4O5
Molecular Weight740.82 g/mol
Exact Mass740.32
IUPAC Name[1-[2-[3-(2,4-difluorophenyl)-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)(c3ccc(F)cc3F)C2)cc(OC)c1OC
InChIInChI=1S/C42H43F3N4O5/c1-52-36-22-29(23-37(53-2)39(36)54-3)41(51)48-21-17-42(26-48,32-13-12-31(44)24-33(32)45)16-20-47-18-14-28(15-19-47)38(50)40-46-34-6-4-5-7-35(34)49(40)25-27-8-10-30(43)11-9-27/h4-13,22-24,28H,14-21,25-26H2,1-3H3
InChIKeyPVOZTVLKZYEWDB-UHFFFAOYSA-N
XLogP7.30
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.82
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone (CID 10283825) is [1-[2-[3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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)(c3ccc(F)cc3F)C2)cc(OC)c1OC.
What is the InChIKey of [1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone?
The InChIKey is PVOZTVLKZYEWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F3N4O5/c1-52-36-22-29(23-37(53-2)39(36)54-3)41(51)48-21-17-42(26-48,32-13-12-31(44)24-33(32)45)16-20-47-18-14-28(15-19-47)38(50)40-46-34-6-4-5-7-35(34)49(40)25-27-8-10-30(43)11-9-27/h4-13,22-24,28H,14-21,25-26H2,1-3H3.
What are the key properties of [1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone?
[1-[2-[3-(2,4-difluorophenyl)-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 740.82 g/mol, XLogP of 7.30, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-(2,4-difluorophenyl)-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 10283825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).