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

C42H45FN4O5 — CID 10212223

IUPAC[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-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)(c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C42H45FN4O5/c1-50-36-25-31(26-37(51-2)39(36)52-3)41(49)46-24-20-42(28-46,32-9-5-4-6-10-32)19-23-45-21-17-30(18-22-45)38(48)40-44-34-11-7-8-12-35(34)47(40)27-29-13-15-33(43)16-14-29/h4-16,25-26,30H,17-24,27-28H2,1-3H3
InChIKeyVDAMCZUHIJCJPK-UHFFFAOYSA-N
MW704.84 g/mol
LogP7.02
Rot. Bonds12

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

[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone (PubChem CID 10212223) has the molecular formula C42H45FN4O5 and a molecular weight of 704.84 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-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-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
PubChem CID10212223
Molecular FormulaC42H45FN4O5
Molecular Weight704.84 g/mol
Exact Mass704.34
IUPAC Name[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-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)(c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C42H45FN4O5/c1-50-36-25-31(26-37(51-2)39(36)52-3)41(49)46-24-20-42(28-46,32-9-5-4-6-10-32)19-23-45-21-17-30(18-22-45)38(48)40-44-34-11-7-8-12-35(34)47(40)27-29-13-15-33(43)16-14-29/h4-16,25-26,30H,17-24,27-28H2,1-3H3
InChIKeyVDAMCZUHIJCJPK-UHFFFAOYSA-N
XLogP7.02
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.84
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-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-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone (CID 10212223) is [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-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-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-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)(c3ccccc3)C2)cc(OC)c1OC.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?
The InChIKey is VDAMCZUHIJCJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45FN4O5/c1-50-36-25-31(26-37(51-2)39(36)52-3)41(49)46-24-20-42(28-46,32-9-5-4-6-10-32)19-23-45-21-17-30(18-22-45)38(48)40-44-34-11-7-8-12-35(34)47(40)27-29-13-15-33(43)16-14-29/h4-16,25-26,30H,17-24,27-28H2,1-3H3.
What are the key properties of [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?
[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone has a molecular weight of 704.84 g/mol, XLogP of 7.02, 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-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 10212223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).