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

C40H37Cl2FN4O4 — CID 15542871

IUPAC[1-[2-[3-(1,3-benzodioxol-5-yl)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
SMILESO=C(c1nc2ccccc2n1Cc1ccc(F)cc1)C1CCN(CCC2(c3ccc4c(c3)OCO4)CCN(C(=O)c3ccc(Cl)cc3Cl)C2)CC1
InChIInChI=1S/C40H37Cl2FN4O4/c41-29-8-11-31(32(42)22-29)39(49)46-20-16-40(24-46,28-7-12-35-36(21-28)51-25-50-35)15-19-45-17-13-27(14-18-45)37(48)38-44-33-3-1-2-4-34(33)47(38)23-26-5-9-30(43)10-6-26/h1-12,21-22,27H,13-20,23-25H2
InChIKeyQPFYLKDZMPQIPZ-UHFFFAOYSA-N
MW727.66 g/mol
LogP8.03
Rot. Bonds9

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

[1-[2-[3-(1,3-benzodioxol-5-yl)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone (PubChem CID 15542871) has the molecular formula C40H37Cl2FN4O4 and a molecular weight of 727.66 g/mol. Its IUPAC name is [1-[2-[3-(1,3-benzodioxol-5-yl)-1-(2,4-dichlorobenzoyl)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-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
PubChem CID15542871
Molecular FormulaC40H37Cl2FN4O4
Molecular Weight727.66 g/mol
Exact Mass726.22
IUPAC Name[1-[2-[3-(1,3-benzodioxol-5-yl)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
SMILESO=C(c1nc2ccccc2n1Cc1ccc(F)cc1)C1CCN(CCC2(c3ccc4c(c3)OCO4)CCN(C(=O)c3ccc(Cl)cc3Cl)C2)CC1
InChIInChI=1S/C40H37Cl2FN4O4/c41-29-8-11-31(32(42)22-29)39(49)46-20-16-40(24-46,28-7-12-35-36(21-28)51-25-50-35)15-19-45-17-13-27(14-18-45)37(48)38-44-33-3-1-2-4-34(33)47(38)23-26-5-9-30(43)10-6-26/h1-12,21-22,27H,13-20,23-25H2
InChIKeyQPFYLKDZMPQIPZ-UHFFFAOYSA-N
XLogP8.03
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.66
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-(1,3-benzodioxol-5-yl)-1-(2,4-dichlorobenzoyl)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-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone (CID 15542871) is [1-[2-[3-(1,3-benzodioxol-5-yl)-1-(2,4-dichlorobenzoyl)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-(2,4-dichlorobenzoyl)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-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone is O=C(c1nc2ccccc2n1Cc1ccc(F)cc1)C1CCN(CCC2(c3ccc4c(c3)OCO4)CCN(C(=O)c3ccc(Cl)cc3Cl)C2)CC1.
What is the InChIKey of [1-[2-[3-(1,3-benzodioxol-5-yl)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone?
The InChIKey is QPFYLKDZMPQIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37Cl2FN4O4/c41-29-8-11-31(32(42)22-29)39(49)46-20-16-40(24-46,28-7-12-35-36(21-28)51-25-50-35)15-19-45-17-13-27(14-18-45)37(48)38-44-33-3-1-2-4-34(33)47(38)23-26-5-9-30(43)10-6-26/h1-12,21-22,27H,13-20,23-25H2.
What are the key properties of [1-[2-[3-(1,3-benzodioxol-5-yl)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone?
[1-[2-[3-(1,3-benzodioxol-5-yl)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone has a molecular weight of 727.66 g/mol, XLogP of 8.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-(1,3-benzodioxol-5-yl)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone is sourced from PubChem (CID 15542871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).