1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol

C19H20ClF3N4O — CID 171614223

IUPAC1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol
SMILESCC(O)C1CCN(c2cc(Cl)ncc2C#Cc2cn(C)nc2C(F)(F)F)CC1
InChIInChI=1S/C19H20ClF3N4O/c1-12(28)13-5-7-27(8-6-13)16-9-17(20)24-10-14(16)3-4-15-11-26(2)25-18(15)19(21,22)23/h9-13,28H,5-8H2,1-2H3
InChIKeyNWOOHKBAFGLYNM-UHFFFAOYSA-N
MW412.84 g/mol
LogP3.48
Rot. Bonds2

About 1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol

1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol (PubChem CID 171614223) has the molecular formula C19H20ClF3N4O and a molecular weight of 412.84 g/mol. Its IUPAC name is 1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol
PubChem CID171614223
Molecular FormulaC19H20ClF3N4O
Molecular Weight412.84 g/mol
Exact Mass412.13
IUPAC Name1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol
SMILESCC(O)C1CCN(c2cc(Cl)ncc2C#Cc2cn(C)nc2C(F)(F)F)CC1
InChIInChI=1S/C19H20ClF3N4O/c1-12(28)13-5-7-27(8-6-13)16-9-17(20)24-10-14(16)3-4-15-11-26(2)25-18(15)19(21,22)23/h9-13,28H,5-8H2,1-2H3
InChIKeyNWOOHKBAFGLYNM-UHFFFAOYSA-N
XLogP3.48
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol?
The IUPAC name of 1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol (CID 171614223) is 1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol.
What is the SMILES notation for 1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol?
The canonical SMILES for 1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol is CC(O)C1CCN(c2cc(Cl)ncc2C#Cc2cn(C)nc2C(F)(F)F)CC1.
What is the InChIKey of 1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol?
The InChIKey is NWOOHKBAFGLYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O/c1-12(28)13-5-7-27(8-6-13)16-9-17(20)24-10-14(16)3-4-15-11-26(2)25-18(15)19(21,22)23/h9-13,28H,5-8H2,1-2H3.
What are the key properties of 1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol?
1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol has a molecular weight of 412.84 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 171614223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).