(3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid

C27H27F3N2O3S — CID 11179874

IUPAC(3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CC[C@@H](O)[C@H](C(=O)O)C3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H27F3N2O3S/c1-16(2)19-5-3-4-6-23(19)36-24-8-7-17(13-21(24)27(28,29)30)18-9-11-31-25(14-18)32-12-10-22(33)20(15-32)26(34)35/h3-9,11,13-14,16,20,22,33H,10,12,15H2,1-2H3,(H,34,35)/t20-,22-/m1/s1
InChIKeyQUGRAPNUWRECOX-IFMALSPDSA-N
MW516.59 g/mol
LogP6.31
Rot. Bonds6

About (3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid

(3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 11179874) has the molecular formula C27H27F3N2O3S and a molecular weight of 516.59 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid
PubChem CID11179874
Molecular FormulaC27H27F3N2O3S
Molecular Weight516.59 g/mol
Exact Mass516.17
IUPAC Name(3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CC[C@@H](O)[C@H](C(=O)O)C3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H27F3N2O3S/c1-16(2)19-5-3-4-6-23(19)36-24-8-7-17(13-21(24)27(28,29)30)18-9-11-31-25(14-18)32-12-10-22(33)20(15-32)26(34)35/h3-9,11,13-14,16,20,22,33H,10,12,15H2,1-2H3,(H,34,35)/t20-,22-/m1/s1
InChIKeyQUGRAPNUWRECOX-IFMALSPDSA-N
XLogP6.31
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 10184743
formaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine
CID 142106417
propan-2-yl N-[1-[4-[4-propan-2-ylsulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]carbamate
CID 142135968
N-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine
CID 58834392
2-(3-methylpyrrolidin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 122149926
4-propan-2-yl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine
CID 130437349
2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 79372086
2-[2-(trifluoromethyl)phenyl]sulfanylpyridine-4-carboxylic acid
CID 62315096
N-methyl-N-[1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 155974234
1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
CID 167479009
1-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 74234331
(3R)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol
CID 99930102

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid (CID 11179874) is (3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid is CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CC[C@@H](O)[C@H](C(=O)O)C3)c2)cc1C(F)(F)F.
What is the InChIKey of (3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The InChIKey is QUGRAPNUWRECOX-IFMALSPDSA-N. The full InChI is InChI=1S/C27H27F3N2O3S/c1-16(2)19-5-3-4-6-23(19)36-24-8-7-17(13-21(24)27(28,29)30)18-9-11-31-25(14-18)32-12-10-22(33)20(15-32)26(34)35/h3-9,11,13-14,16,20,22,33H,10,12,15H2,1-2H3,(H,34,35)/t20-,22-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid?
(3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid has a molecular weight of 516.59 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 11179874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).