3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one

C28H38FNO3S — CID 121140114

IUPAC3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1
InChIInChI=1S/C28H38FNO3S/c1-27(2,3)21-17-20(18-22(19-21)28(4,5)6)7-12-26(31)30-15-13-25(14-16-30)34(32,33)24-10-8-23(29)9-11-24/h8-11,17-19,25H,7,12-16H2,1-6H3
InChIKeyCNCIPCYVRNCZHM-UHFFFAOYSA-N
MW487.68 g/mol
LogP5.82
Rot. Bonds5

About 3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one

3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one (PubChem CID 121140114) has the molecular formula C28H38FNO3S and a molecular weight of 487.68 g/mol. Its IUPAC name is 3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
PubChem CID121140114
Molecular FormulaC28H38FNO3S
Molecular Weight487.68 g/mol
Exact Mass487.26
IUPAC Name3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1
InChIInChI=1S/C28H38FNO3S/c1-27(2,3)21-17-20(18-22(19-21)28(4,5)6)7-12-26(31)30-15-13-25(14-16-30)34(32,33)24-10-8-23(29)9-11-24/h8-11,17-19,25H,7,12-16H2,1-6H3
InChIKeyCNCIPCYVRNCZHM-UHFFFAOYSA-N
XLogP5.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.68
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590
3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589673
3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589669
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]pentan-1-one
CID 90589548
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one
CID 90594938
3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589647
3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one
CID 90590483
2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone
CID 90589610
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 90589889
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90589734
(4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 90589559

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one (CID 121140114) is 3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one is CC(C)(C)c1cc(CCC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The InChIKey is CNCIPCYVRNCZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO3S/c1-27(2,3)21-17-20(18-22(19-21)28(4,5)6)7-12-26(31)30-15-13-25(14-16-30)34(32,33)24-10-8-23(29)9-11-24/h8-11,17-19,25H,7,12-16H2,1-6H3.
What are the key properties of 3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one has a molecular weight of 487.68 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 121140114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).