1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine

C30H35F2NO6S3 — CID 10054900

IUPAC1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
SMILESCS(=O)(=O)c1ccc([C@@H](CCN2CCC(CCS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C30H35F2NO6S3/c1-40(34,35)27-5-3-23(4-6-27)30(24-19-25(31)21-26(32)20-24)13-17-33-15-11-22(12-16-33)14-18-42(38,39)29-9-7-28(8-10-29)41(2,36)37/h3-10,19-22,30H,11-18H2,1-2H3/t30-/m1/s1
InChIKeyHVWOLFCMBPJISA-SSEXGKCCSA-N
MW639.81 g/mol
LogP4.87
Rot. Bonds11

About 1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine

1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine (PubChem CID 10054900) has the molecular formula C30H35F2NO6S3 and a molecular weight of 639.81 g/mol. Its IUPAC name is 1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine.

Molecular Properties

Compound Name1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
PubChem CID10054900
Molecular FormulaC30H35F2NO6S3
Molecular Weight639.81 g/mol
Exact Mass639.16
IUPAC Name1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
SMILESCS(=O)(=O)c1ccc([C@@H](CCN2CCC(CCS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C30H35F2NO6S3/c1-40(34,35)27-5-3-23(4-6-27)30(24-19-25(31)21-26(32)20-24)13-17-33-15-11-22(12-16-33)14-18-42(38,39)29-9-7-28(8-10-29)41(2,36)37/h3-10,19-22,30H,11-18H2,1-2H3/t30-/m1/s1
InChIKeyHVWOLFCMBPJISA-SSEXGKCCSA-N
XLogP4.87
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.81
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine?
The IUPAC name of 1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine (CID 10054900) is 1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine.
What is the SMILES notation for 1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine?
The canonical SMILES for 1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine is CS(=O)(=O)c1ccc([C@@H](CCN2CCC(CCS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine?
The InChIKey is HVWOLFCMBPJISA-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H35F2NO6S3/c1-40(34,35)27-5-3-23(4-6-27)30(24-19-25(31)21-26(32)20-24)13-17-33-15-11-22(12-16-33)14-18-42(38,39)29-9-7-28(8-10-29)41(2,36)37/h3-10,19-22,30H,11-18H2,1-2H3/t30-/m1/s1.
What are the key properties of 1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine?
1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine has a molecular weight of 639.81 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine is sourced from PubChem (CID 10054900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).