1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol

C18H20ClF3N2O2 — CID 167427237

IUPAC1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2cc(Cl)ncc2C#CC2CCO[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C18H20ClF3N2O2/c1-17(25)5-7-24(8-6-17)14-10-15(19)23-11-13(14)3-2-12-4-9-26-16(12)18(20,21)22/h10-12,16,25H,4-9H2,1H3/t12?,16-/m1/s1
InChIKeyYGEXMFBJEHSTIG-PVQCJRHBSA-N
MW388.82 g/mol
LogP3.41
Rot. Bonds1

About 1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol

1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol (PubChem CID 167427237) has the molecular formula C18H20ClF3N2O2 and a molecular weight of 388.82 g/mol. Its IUPAC name is 1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol
PubChem CID167427237
Molecular FormulaC18H20ClF3N2O2
Molecular Weight388.82 g/mol
Exact Mass388.12
IUPAC Name1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2cc(Cl)ncc2C#CC2CCO[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C18H20ClF3N2O2/c1-17(25)5-7-24(8-6-17)14-10-15(19)23-11-13(14)3-2-12-4-9-26-16(12)18(20,21)22/h10-12,16,25H,4-9H2,1H3/t12?,16-/m1/s1
InChIKeyYGEXMFBJEHSTIG-PVQCJRHBSA-N
XLogP3.41
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol with MolForge

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Related Compounds

4-[4-(3-Methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine
CID 142390846
4-[2-(6-Chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-4-ol
CID 167426581
1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine
CID 167426621
1-[2-Chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol
CID 167426685
4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167426720
[4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426734
N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 167426766
1-[1-[2-Chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol
CID 167426770
2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine
CID 167426784
1-[3-[2-[6-Chloro-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 167426881
1-[3-[2-[6-Chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 167426952
2-Chloro-4-fluoro-5-[2-(2-methyloxolan-3-yl)ethynyl]pyridine
CID 167426997

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol (CID 167427237) is 1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol is CC1(O)CCN(c2cc(Cl)ncc2C#CC2CCO[C@H]2C(F)(F)F)CC1.
What is the InChIKey of 1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol?
The InChIKey is YGEXMFBJEHSTIG-PVQCJRHBSA-N. The full InChI is InChI=1S/C18H20ClF3N2O2/c1-17(25)5-7-24(8-6-17)14-10-15(19)23-11-13(14)3-2-12-4-9-26-16(12)18(20,21)22/h10-12,16,25H,4-9H2,1H3/t12?,16-/m1/s1.
What are the key properties of 1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol?
1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol has a molecular weight of 388.82 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 167427237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).