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

C18H16ClF3N4O — CID 167426858

IUPAC1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H16ClF3N4O/c1-12(27)14-4-6-25(7-5-14)16-8-17(19)23-10-15(16)3-2-13-9-24-26(11-13)18(20,21)22/h8-11,14H,4-7H2,1H3
InChIKeyQYXCZEPVHRNRRT-UHFFFAOYSA-N
MW396.80 g/mol
LogP3.61
Rot. Bonds2

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

1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone (PubChem CID 167426858) has the molecular formula C18H16ClF3N4O and a molecular weight of 396.80 g/mol. Its IUPAC name is 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone
PubChem CID167426858
Molecular FormulaC18H16ClF3N4O
Molecular Weight396.80 g/mol
Exact Mass396.10
IUPAC Name1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H16ClF3N4O/c1-12(27)14-4-6-25(7-5-14)16-8-17(19)23-10-15(16)3-2-13-9-24-26(11-13)18(20,21)22/h8-11,14H,4-7H2,1H3
InChIKeyQYXCZEPVHRNRRT-UHFFFAOYSA-N
XLogP3.61
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 53.61
H-Bond Donors ≤ 50
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-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone (CID 167426858) is 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone is CC(=O)C1CCN(c2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone?
The InChIKey is QYXCZEPVHRNRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O/c1-12(27)14-4-6-25(7-5-14)16-8-17(19)23-10-15(16)3-2-13-9-24-26(11-13)18(20,21)22/h8-11,14H,4-7H2,1H3.
What are the key properties of 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone?
1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone has a molecular weight of 396.80 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 167426858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).