(4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

C24H28F3NO7S2 — CID 68524525

IUPAC(4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(C(C)CS(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)cc1S(C)(=O)=O
InChIInChI=1S/C24H28F3NO7S2/c1-16(15-37(32,33)20-6-4-5-19(14-20)35-24(25,26)27)17-9-11-28(12-10-17)23(29)18-7-8-21(34-2)22(13-18)36(3,30)31/h4-8,13-14,16-17H,9-12,15H2,1-3H3
InChIKeyIPLNUOOPNVUERO-UHFFFAOYSA-N
MW563.62 g/mol
LogP3.96
Rot. Bonds8

About (4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

(4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (PubChem CID 68524525) has the molecular formula C24H28F3NO7S2 and a molecular weight of 563.62 g/mol. Its IUPAC name is (4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
PubChem CID68524525
Molecular FormulaC24H28F3NO7S2
Molecular Weight563.62 g/mol
Exact Mass563.13
IUPAC Name(4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(C(C)CS(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)cc1S(C)(=O)=O
InChIInChI=1S/C24H28F3NO7S2/c1-16(15-37(32,33)20-6-4-5-19(14-20)35-24(25,26)27)17-9-11-28(12-10-17)23(29)18-7-8-21(34-2)22(13-18)36(3,30)31/h4-8,13-14,16-17H,9-12,15H2,1-3H3
InChIKeyIPLNUOOPNVUERO-UHFFFAOYSA-N
XLogP3.96
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 143785669
(3-fluorophenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447423
(4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
CID 59447218
[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]piperidin-1-yl]methanone
CID 87501794
[2-(2,2-difluoroethyl)phenyl]-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 70262517
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 90590063
[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone
CID 59447159
5-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide;hydrochloride
CID 119519103
2-methoxy-5-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119543842
4-methoxy-3-[4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbonyl]benzenesulfonamide
CID 67169362
3-[4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbonyl]benzenesulfonamide
CID 67168848
[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
CID 67170785

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (CID 68524525) is (4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCC(C(C)CS(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)cc1S(C)(=O)=O.
What is the InChIKey of (4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The InChIKey is IPLNUOOPNVUERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO7S2/c1-16(15-37(32,33)20-6-4-5-19(14-20)35-24(25,26)27)17-9-11-28(12-10-17)23(29)18-7-8-21(34-2)22(13-18)36(3,30)31/h4-8,13-14,16-17H,9-12,15H2,1-3H3.
What are the key properties of (4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
(4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone has a molecular weight of 563.62 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 68524525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).