(5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine

C27H28F3NO3S — CID 138971572

IUPAC(5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine
SMILESCc1ccc(S(=O)(=O)N2C[C@H](OC(F)(F)F)CC(c3cccc(C)c3)(c3cccc(C)c3)C2)cc1
InChIInChI=1S/C27H28F3NO3S/c1-19-10-12-25(13-11-19)35(32,33)31-17-24(34-27(28,29)30)16-26(18-31,22-8-4-6-20(2)14-22)23-9-5-7-21(3)15-23/h4-15,24H,16-18H2,1-3H3/t24-/m1/s1
InChIKeySIXDMHMSVYWHAJ-XMMPIXPASA-N
MW503.59 g/mol
LogP5.90
Rot. Bonds5

About (5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine

(5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine (PubChem CID 138971572) has the molecular formula C27H28F3NO3S and a molecular weight of 503.59 g/mol. Its IUPAC name is (5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine.

Molecular Properties

Compound Name(5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine
PubChem CID138971572
Molecular FormulaC27H28F3NO3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name(5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine
SMILESCc1ccc(S(=O)(=O)N2C[C@H](OC(F)(F)F)CC(c3cccc(C)c3)(c3cccc(C)c3)C2)cc1
InChIInChI=1S/C27H28F3NO3S/c1-19-10-12-25(13-11-19)35(32,33)31-17-24(34-27(28,29)30)16-26(18-31,22-8-4-6-20(2)14-22)23-9-5-7-21(3)15-23/h4-15,24H,16-18H2,1-3H3/t24-/m1/s1
InChIKeySIXDMHMSVYWHAJ-XMMPIXPASA-N
XLogP5.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-Diphenyl-1-tosylpiperidin-3-yl 2,2,2-trifluoroacetate
CID 132276660
3,3-Dimethyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine
CID 132568757
[(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate
CID 135033347
[2-(4-Methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate
CID 135033349
(5R)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-5-(trifluoromethoxy)piperidine
CID 138971571
[(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate
CID 138980637
(2R,6S)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-6-(trifluoromethyl)morpholine
CID 164674839
6-Methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine
CID 164678647
5-Benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine
CID 164679585
(2R,5R)-2-butyl-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine;(2S,5S)-2-butyl-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine
CID 168334419
(5S)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-5-(trifluoromethoxy)piperidine
CID 168334422
(4-[3-(Trifluoromethyl)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}-4-piperidinyl)methanol
CID 26322907

Frequently Asked Questions

What is the IUPAC name of (5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine?
The IUPAC name of (5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine (CID 138971572) is (5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine.
What is the SMILES notation for (5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine?
The canonical SMILES for (5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine is Cc1ccc(S(=O)(=O)N2C[C@H](OC(F)(F)F)CC(c3cccc(C)c3)(c3cccc(C)c3)C2)cc1.
What is the InChIKey of (5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine?
The InChIKey is SIXDMHMSVYWHAJ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28F3NO3S/c1-19-10-12-25(13-11-19)35(32,33)31-17-24(34-27(28,29)30)16-26(18-31,22-8-4-6-20(2)14-22)23-9-5-7-21(3)15-23/h4-15,24H,16-18H2,1-3H3/t24-/m1/s1.
What are the key properties of (5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine?
(5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine has a molecular weight of 503.59 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine is sourced from PubChem (CID 138971572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).