1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

C42H45Cl2N5O3 — CID 18333336

IUPAC1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1cccc(CC(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C42H45Cl2N5O3/c1-29(2)52-34-10-7-8-30(24-34)25-39(50)48-23-18-42(28-48,32-13-14-35(43)36(44)26-32)17-22-47-20-15-31(16-21-47)40(51)41-46-37-11-3-4-12-38(37)49(41)27-33-9-5-6-19-45-33/h3-14,19,24,26,29,31H,15-18,20-23,25,27-28H2,1-2H3
InChIKeyDTAIDSWPJLJVEN-UHFFFAOYSA-N
MW738.76 g/mol
LogP8.27
Rot. Bonds12

About 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 18333336) has the molecular formula C42H45Cl2N5O3 and a molecular weight of 738.76 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
PubChem CID18333336
Molecular FormulaC42H45Cl2N5O3
Molecular Weight738.76 g/mol
Exact Mass737.29
IUPAC Name1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1cccc(CC(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C42H45Cl2N5O3/c1-29(2)52-34-10-7-8-30(24-34)25-39(50)48-23-18-42(28-48,32-13-14-35(43)36(44)26-32)17-22-47-20-15-31(16-21-47)40(51)41-46-37-11-3-4-12-38(37)49(41)27-33-9-5-6-19-45-33/h3-14,19,24,26,29,31H,15-18,20-23,25,27-28H2,1-2H3
InChIKeyDTAIDSWPJLJVEN-UHFFFAOYSA-N
XLogP8.27
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.76
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 18333336) is 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is CC(C)Oc1cccc(CC(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The InChIKey is DTAIDSWPJLJVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45Cl2N5O3/c1-29(2)52-34-10-7-8-30(24-34)25-39(50)48-23-18-42(28-48,32-13-14-35(43)36(44)26-32)17-22-47-20-15-31(16-21-47)40(51)41-46-37-11-3-4-12-38(37)49(41)27-33-9-5-6-19-45-33/h3-14,19,24,26,29,31H,15-18,20-23,25,27-28H2,1-2H3.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 738.76 g/mol, XLogP of 8.27, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 18333336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).