4-[2-(3-chlorophenyl)ethynyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol

C20H18ClF3N2O — CID 69317946

IUPAC4-[2-(3-chlorophenyl)ethynyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
SMILESCc1cc(C(F)(F)F)cc(N2CCC(O)(C#Cc3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C20H18ClF3N2O/c1-14-11-16(20(22,23)24)13-18(25-14)26-9-7-19(27,8-10-26)6-5-15-3-2-4-17(21)12-15/h2-4,11-13,27H,7-10H2,1H3
InChIKeyDRGAGYANGBUXNS-UHFFFAOYSA-N
MW394.82 g/mol
LogP4.45
Rot. Bonds1

About 4-[2-(3-chlorophenyl)ethynyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol

4-[2-(3-chlorophenyl)ethynyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol (PubChem CID 69317946) has the molecular formula C20H18ClF3N2O and a molecular weight of 394.82 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)ethynyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)ethynyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
PubChem CID69317946
Molecular FormulaC20H18ClF3N2O
Molecular Weight394.82 g/mol
Exact Mass394.11
IUPAC Name4-[2-(3-chlorophenyl)ethynyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
SMILESCc1cc(C(F)(F)F)cc(N2CCC(O)(C#Cc3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C20H18ClF3N2O/c1-14-11-16(20(22,23)24)13-18(25-14)26-9-7-19(27,8-10-26)6-5-15-3-2-4-17(21)12-15/h2-4,11-13,27H,7-10H2,1H3
InChIKeyDRGAGYANGBUXNS-UHFFFAOYSA-N
XLogP4.45
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)ethynyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
The IUPAC name of 4-[2-(3-chlorophenyl)ethynyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol (CID 69317946) is 4-[2-(3-chlorophenyl)ethynyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-(3-chlorophenyl)ethynyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
The canonical SMILES for 4-[2-(3-chlorophenyl)ethynyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol is Cc1cc(C(F)(F)F)cc(N2CCC(O)(C#Cc3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 4-[2-(3-chlorophenyl)ethynyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
The InChIKey is DRGAGYANGBUXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O/c1-14-11-16(20(22,23)24)13-18(25-14)26-9-7-19(27,8-10-26)6-5-15-3-2-4-17(21)12-15/h2-4,11-13,27H,7-10H2,1H3.
What are the key properties of 4-[2-(3-chlorophenyl)ethynyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
4-[2-(3-chlorophenyl)ethynyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol has a molecular weight of 394.82 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)ethynyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 69317946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).