(2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine

C21H24F3NO3S — CID 170947858

IUPAC(2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine
SMILESCOCc1ccccc1[C@H]1C[C@@H](C(F)(F)F)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24F3NO3S/c1-15-7-9-18(10-8-15)29(26,27)25-12-11-17(21(22,23)24)13-20(25)19-6-4-3-5-16(19)14-28-2/h3-10,17,20H,11-14H2,1-2H3/t17-,20+/m0/s1
InChIKeyCZVRLZLPNILMKP-FXAWDEMLSA-N
MW427.49 g/mol
LogP4.85
Rot. Bonds5

About (2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine

(2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine (PubChem CID 170947858) has the molecular formula C21H24F3NO3S and a molecular weight of 427.49 g/mol. Its IUPAC name is (2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine
PubChem CID170947858
Molecular FormulaC21H24F3NO3S
Molecular Weight427.49 g/mol
Exact Mass427.14
IUPAC Name(2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine
SMILESCOCc1ccccc1[C@H]1C[C@@H](C(F)(F)F)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24F3NO3S/c1-15-7-9-18(10-8-15)29(26,27)25-12-11-17(21(22,23)24)13-20(25)19-6-4-3-5-16(19)14-28-2/h3-10,17,20H,11-14H2,1-2H3/t17-,20+/m0/s1
InChIKeyCZVRLZLPNILMKP-FXAWDEMLSA-N
XLogP4.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-1H-imidazol-5-amine
CID 176898734
3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one
CID 176545788
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(2R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 124500770
(2R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856499
(2S)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500797
2,4-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 164682677
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080
(2R)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856371
2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylazepane
CID 53096111
2,4-bis(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 164682679
(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine?
The IUPAC name of (2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine (CID 170947858) is (2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine.
What is the SMILES notation for (2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine?
The canonical SMILES for (2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine is COCc1ccccc1[C@H]1C[C@@H](C(F)(F)F)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine?
The InChIKey is CZVRLZLPNILMKP-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H24F3NO3S/c1-15-7-9-18(10-8-15)29(26,27)25-12-11-17(21(22,23)24)13-20(25)19-6-4-3-5-16(19)14-28-2/h3-10,17,20H,11-14H2,1-2H3/t17-,20+/m0/s1.
What are the key properties of (2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine?
(2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine has a molecular weight of 427.49 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 170947858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).