1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine

C19H28F3NO2S — CID 58697065

IUPAC1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine
SMILESCc1cccc(S(=O)(=O)[C@@H](C)[C@H](C)CCN2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C19H28F3NO2S/c1-14-5-4-6-18(13-14)26(24,25)16(3)15(2)7-10-23-11-8-17(9-12-23)19(20,21)22/h4-6,13,15-17H,7-12H2,1-3H3/t15-,16+/m1/s1
InChIKeyXYJDKPJLHSSTGO-CVEARBPZSA-N
MW391.50 g/mol
LogP4.46
Rot. Bonds6

About 1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine

1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine (PubChem CID 58697065) has the molecular formula C19H28F3NO2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine
PubChem CID58697065
Molecular FormulaC19H28F3NO2S
Molecular Weight391.50 g/mol
Exact Mass391.18
IUPAC Name1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine
SMILESCc1cccc(S(=O)(=O)[C@@H](C)[C@H](C)CCN2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C19H28F3NO2S/c1-14-5-4-6-18(13-14)26(24,25)16(3)15(2)7-10-23-11-8-17(9-12-23)19(20,21)22/h4-6,13,15-17H,7-12H2,1-3H3/t15-,16+/m1/s1
InChIKeyXYJDKPJLHSSTGO-CVEARBPZSA-N
XLogP4.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine
CID 123679283
N,3-dimethyl-N-[(1S,4R)-4-[4-(trifluoromethyl)piperidin-1-yl]cyclopent-2-en-1-yl]benzenesulfonamide;hydrochloride
CID 69420296
1-[2-(4-methylphenyl)sulfonylethyl]-4-(trifluoromethyl)piperidine
CID 2822183
3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 48946307
1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine
CID 21048843
3-methyl-N-(4-methylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
CID 46055270
1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene
CID 64758113
N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
CID 46055379
2-[4-[(3-methylphenyl)sulfonyl-propan-2-ylamino]piperidin-1-yl]acetamide
CID 59161896
1-cyclopropyl-2-(3-methylphenyl)sulfonylethanol
CID 106585298
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
1-[(3-methylphenyl)sulfonylmethyl]piperazine
CID 117036961

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine (CID 58697065) is 1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine is Cc1cccc(S(=O)(=O)[C@@H](C)[C@H](C)CCN2CCC(C(F)(F)F)CC2)c1.
What is the InChIKey of 1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine?
The InChIKey is XYJDKPJLHSSTGO-CVEARBPZSA-N. The full InChI is InChI=1S/C19H28F3NO2S/c1-14-5-4-6-18(13-14)26(24,25)16(3)15(2)7-10-23-11-8-17(9-12-23)19(20,21)22/h4-6,13,15-17H,7-12H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine?
1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine has a molecular weight of 391.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 58697065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).