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

C18H18ClF3N4O — CID 167426748

IUPAC[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol
SMILESCn1cc(C#Cc2cnc(Cl)cc2N2CCC(CO)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C18H18ClF3N4O/c1-25-10-14(17(24-25)18(20,21)22)3-2-13-9-23-16(19)8-15(13)26-6-4-12(11-27)5-7-26/h8-10,12,27H,4-7,11H2,1H3
InChIKeyHGHHOVLNKHOKCG-UHFFFAOYSA-N
MW398.82 g/mol
LogP3.10
Rot. Bonds2

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

[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol (PubChem CID 167426748) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is [1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol
PubChem CID167426748
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol
SMILESCn1cc(C#Cc2cnc(Cl)cc2N2CCC(CO)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C18H18ClF3N4O/c1-25-10-14(17(24-25)18(20,21)22)3-2-13-9-23-16(19)8-15(13)26-6-4-12(11-27)5-7-26/h8-10,12,27H,4-7,11H2,1H3
InChIKeyHGHHOVLNKHOKCG-UHFFFAOYSA-N
XLogP3.10
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 53.10
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-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol (CID 167426748) is [1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol is Cn1cc(C#Cc2cnc(Cl)cc2N2CCC(CO)CC2)c(C(F)(F)F)n1.
What is the InChIKey of [1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol?
The InChIKey is HGHHOVLNKHOKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c1-25-10-14(17(24-25)18(20,21)22)3-2-13-9-23-16(19)8-15(13)26-6-4-12(11-27)5-7-26/h8-10,12,27H,4-7,11H2,1H3.
What are the key properties of [1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol?
[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol has a molecular weight of 398.82 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol is sourced from PubChem (CID 167426748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).