4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidin-4-ol

C20H22F3NOS — CID 69152655

IUPAC4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2C2(O)CCNCC2)c(C)c1
InChIInChI=1S/C20H22F3NOS/c1-13-3-5-17(14(2)11-13)26-18-6-4-15(20(21,22)23)12-16(18)19(25)7-9-24-10-8-19/h3-6,11-12,24-25H,7-10H2,1-2H3
InChIKeyHNFBWXNHFFFGRQ-UHFFFAOYSA-N
MW381.46 g/mol
LogP5.04
Rot. Bonds3

About 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidin-4-ol

4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 69152655) has the molecular formula C20H22F3NOS and a molecular weight of 381.46 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID69152655
Molecular FormulaC20H22F3NOS
Molecular Weight381.46 g/mol
Exact Mass381.14
IUPAC Name4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2C2(O)CCNCC2)c(C)c1
InChIInChI=1S/C20H22F3NOS/c1-13-3-5-17(14(2)11-13)26-18-6-4-15(20(21,22)23)12-16(18)19(25)7-9-24-10-8-19/h3-6,11-12,24-25H,7-10H2,1-2H3
InChIKeyHNFBWXNHFFFGRQ-UHFFFAOYSA-N
XLogP5.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.46
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidin-4-ol (CID 69152655) is 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidin-4-ol is Cc1ccc(Sc2ccc(C(F)(F)F)cc2C2(O)CCNCC2)c(C)c1.
What is the InChIKey of 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is HNFBWXNHFFFGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NOS/c1-13-3-5-17(14(2)11-13)26-18-6-4-15(20(21,22)23)12-16(18)19(25)7-9-24-10-8-19/h3-6,11-12,24-25H,7-10H2,1-2H3.
What are the key properties of 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidin-4-ol?
4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 381.46 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 69152655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).