(3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

C19H21F3N2O3S — CID 102386042

IUPAC(3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCc1ccc(S(=O)(=O)N2CC[C@@](O)(c3cccc(C(F)(F)F)c3)[C@@H](N)C2)cc1
InChIInChI=1S/C19H21F3N2O3S/c1-13-5-7-16(8-6-13)28(26,27)24-10-9-18(25,17(23)12-24)14-3-2-4-15(11-14)19(20,21)22/h2-8,11,17,25H,9-10,12,23H2,1H3/t17-,18+/m0/s1
InChIKeyZPDJYCNOGATGBS-ZWKOTPCHSA-N
MW414.45 g/mol
LogP2.62
Rot. Bonds3

About (3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

(3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 102386042) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is (3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID102386042
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name(3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCc1ccc(S(=O)(=O)N2CC[C@@](O)(c3cccc(C(F)(F)F)c3)[C@@H](N)C2)cc1
InChIInChI=1S/C19H21F3N2O3S/c1-13-5-7-16(8-6-13)28(26,27)24-10-9-18(25,17(23)12-24)14-3-2-4-15(11-14)19(20,21)22/h2-8,11,17,25H,9-10,12,23H2,1H3/t17-,18+/m0/s1
InChIKeyZPDJYCNOGATGBS-ZWKOTPCHSA-N
XLogP2.62
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride
CID 20511834
4-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3,4-diol
CID 86242091
(3R)-1-(4-methylphenyl)sulfonyl-4,5-diphenyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydropyridin-3-ol
CID 162414046
[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 135019799
1-(3-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3282411
1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine
CID 59485705
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30796899
1-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 26241503
1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-ol
CID 101392963
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride
CID 74935523
2,3-dimethyl-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 64754384

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of (3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 102386042) is (3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is Cc1ccc(S(=O)(=O)N2CC[C@@](O)(c3cccc(C(F)(F)F)c3)[C@@H](N)C2)cc1.
What is the InChIKey of (3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is ZPDJYCNOGATGBS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c1-13-5-7-16(8-6-13)28(26,27)24-10-9-18(25,17(23)12-24)14-3-2-4-15(11-14)19(20,21)22/h2-8,11,17,25H,9-10,12,23H2,1H3/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
(3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 414.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 102386042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).