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

C43H47Cl2FN4O8S — CID 18333568

IUPAC[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone;methanesulfonic acid
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.CS(=O)(=O)O
InChIInChI=1S/C42H43Cl2FN4O5.CH4O3S/c1-52-36-22-29(23-37(53-2)39(36)54-3)41(51)48-21-17-42(26-48,30-10-13-32(43)33(44)24-30)16-20-47-18-14-28(15-19-47)38(50)40-46-34-6-4-5-7-35(34)49(40)25-27-8-11-31(45)12-9-27;1-5(2,3)4/h4-13,22-24,28H,14-21,25-26H2,1-3H3;1H3,(H,2,3,4)
InChIKeyBRNHXFQUTLSJAK-UHFFFAOYSA-N
MW869.84 g/mol
LogP7.83
Rot. Bonds12

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

[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone;methanesulfonic acid (PubChem CID 18333568) has the molecular formula C43H47Cl2FN4O8S and a molecular weight of 869.84 g/mol. Its IUPAC name is [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone;methanesulfonic acid.

Molecular Properties

Compound Name[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone;methanesulfonic acid
PubChem CID18333568
Molecular FormulaC43H47Cl2FN4O8S
Molecular Weight869.84 g/mol
Exact Mass868.25
IUPAC Name[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone;methanesulfonic acid
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.CS(=O)(=O)O
InChIInChI=1S/C42H43Cl2FN4O5.CH4O3S/c1-52-36-22-29(23-37(53-2)39(36)54-3)41(51)48-21-17-42(26-48,30-10-13-32(43)33(44)24-30)16-20-47-18-14-28(15-19-47)38(50)40-46-34-6-4-5-7-35(34)49(40)25-27-8-11-31(45)12-9-27;1-5(2,3)4/h4-13,22-24,28H,14-21,25-26H2,1-3H3;1H3,(H,2,3,4)
InChIKeyBRNHXFQUTLSJAK-UHFFFAOYSA-N
XLogP7.83
TPSA140.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.84
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone;methanesulfonic acid?
The IUPAC name of [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone;methanesulfonic acid (CID 18333568) is [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone;methanesulfonic acid.
What is the SMILES notation for [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone;methanesulfonic acid?
The canonical SMILES for [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone;methanesulfonic acid is COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.CS(=O)(=O)O.
What is the InChIKey of [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone;methanesulfonic acid?
The InChIKey is BRNHXFQUTLSJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43Cl2FN4O5.CH4O3S/c1-52-36-22-29(23-37(53-2)39(36)54-3)41(51)48-21-17-42(26-48,30-10-13-32(43)33(44)24-30)16-20-47-18-14-28(15-19-47)38(50)40-46-34-6-4-5-7-35(34)49(40)25-27-8-11-31(45)12-9-27;1-5(2,3)4/h4-13,22-24,28H,14-21,25-26H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone;methanesulfonic acid?
[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone;methanesulfonic acid has a molecular weight of 869.84 g/mol, XLogP of 7.83, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone;methanesulfonic acid is sourced from PubChem (CID 18333568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).