[3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone

C29H36Cl2F2N4O3S — CID 21183763

IUPAC[3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone
SMILESCS(=O)(=O)N1CCN(C2CN(CCCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4ccc(F)c(F)c4)C3)C2)CC1
InChIInChI=1S/C29H36Cl2F2N4O3S/c1-41(39,40)37-14-12-35(13-15-37)23-18-34(19-23)10-2-8-29(22-5-6-24(30)25(31)17-22)9-3-11-36(20-29)28(38)21-4-7-26(32)27(33)16-21/h4-7,16-17,23H,2-3,8-15,18-20H2,1H3
InChIKeyYBQSGPJVHZZLQR-UHFFFAOYSA-N
MW629.60 g/mol
LogP4.49
Rot. Bonds8

About [3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone

[3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 21183763) has the molecular formula C29H36Cl2F2N4O3S and a molecular weight of 629.60 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone
PubChem CID21183763
Molecular FormulaC29H36Cl2F2N4O3S
Molecular Weight629.60 g/mol
Exact Mass628.19
IUPAC Name[3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone
SMILESCS(=O)(=O)N1CCN(C2CN(CCCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4ccc(F)c(F)c4)C3)C2)CC1
InChIInChI=1S/C29H36Cl2F2N4O3S/c1-41(39,40)37-14-12-35(13-15-37)23-18-34(19-23)10-2-8-29(22-5-6-24(30)25(31)17-22)9-3-11-36(20-29)28(38)21-4-7-26(32)27(33)16-21/h4-7,16-17,23H,2-3,8-15,18-20H2,1H3
InChIKeyYBQSGPJVHZZLQR-UHFFFAOYSA-N
XLogP4.49
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.60
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone 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 [3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone (CID 21183763) is [3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone is CS(=O)(=O)N1CCN(C2CN(CCCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4ccc(F)c(F)c4)C3)C2)CC1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is YBQSGPJVHZZLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2F2N4O3S/c1-41(39,40)37-14-12-35(13-15-37)23-18-34(19-23)10-2-8-29(22-5-6-24(30)25(31)17-22)9-3-11-36(20-29)28(38)21-4-7-26(32)27(33)16-21/h4-7,16-17,23H,2-3,8-15,18-20H2,1H3.
What are the key properties of [3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone?
[3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 629.60 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 21183763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).