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

C27H27F3N2O2S — CID 22674504

IUPAC1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCCC(C(=O)O)C3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H27F3N2O2S/c1-17(2)21-7-3-4-8-23(21)35-24-10-9-18(14-22(24)27(28,29)30)19-11-12-31-25(15-19)32-13-5-6-20(16-32)26(33)34/h3-4,7-12,14-15,17,20H,5-6,13,16H2,1-2H3,(H,33,34)
InChIKeySKCJPAKVOZQNSP-UHFFFAOYSA-N
MW500.59 g/mol
LogP7.34
Rot. Bonds6

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

1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 22674504) has the molecular formula C27H27F3N2O2S and a molecular weight of 500.59 g/mol. Its IUPAC name is 1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid
PubChem CID22674504
Molecular FormulaC27H27F3N2O2S
Molecular Weight500.59 g/mol
Exact Mass500.17
IUPAC Name1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCCC(C(=O)O)C3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H27F3N2O2S/c1-17(2)21-7-3-4-8-23(21)35-24-10-9-18(14-22(24)27(28,29)30)19-11-12-31-25(15-19)32-13-5-6-20(16-32)26(33)34/h3-4,7-12,14-15,17,20H,5-6,13,16H2,1-2H3,(H,33,34)
InChIKeySKCJPAKVOZQNSP-UHFFFAOYSA-N
XLogP7.34
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid (CID 22674504) is 1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid is CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCCC(C(=O)O)C3)c2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The InChIKey is SKCJPAKVOZQNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O2S/c1-17(2)21-7-3-4-8-23(21)35-24-10-9-18(14-22(24)27(28,29)30)19-11-12-31-25(15-19)32-13-5-6-20(16-32)26(33)34/h3-4,7-12,14-15,17,20H,5-6,13,16H2,1-2H3,(H,33,34).
What are the key properties of 1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid?
1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid has a molecular weight of 500.59 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 22674504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).