[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone

C16H22ClF3N4O2 — CID 56887710

IUPAC[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)N1CCC(N2CCCC(O)C2)CC1
InChIInChI=1S/C16H22ClF3N4O2/c1-22-13(12(17)14(21-22)16(18,19)20)15(26)23-7-4-10(5-8-23)24-6-2-3-11(25)9-24/h10-11,25H,2-9H2,1H3
InChIKeyGYKLUPZPHACLRS-UHFFFAOYSA-N
MW394.83 g/mol
LogP2.15
Rot. Bonds2

About [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone

[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone (PubChem CID 56887710) has the molecular formula C16H22ClF3N4O2 and a molecular weight of 394.83 g/mol. Its IUPAC name is [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
PubChem CID56887710
Molecular FormulaC16H22ClF3N4O2
Molecular Weight394.83 g/mol
Exact Mass394.14
IUPAC Name[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)N1CCC(N2CCCC(O)C2)CC1
InChIInChI=1S/C16H22ClF3N4O2/c1-22-13(12(17)14(21-22)16(18,19)20)15(26)23-7-4-10(5-8-23)24-6-2-3-11(25)9-24/h10-11,25H,2-9H2,1H3
InChIKeyGYKLUPZPHACLRS-UHFFFAOYSA-N
XLogP2.15
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone (CID 56887710) is [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone is Cn1nc(C(F)(F)F)c(Cl)c1C(=O)N1CCC(N2CCCC(O)C2)CC1.
What is the InChIKey of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone?
The InChIKey is GYKLUPZPHACLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF3N4O2/c1-22-13(12(17)14(21-22)16(18,19)20)15(26)23-7-4-10(5-8-23)24-6-2-3-11(25)9-24/h10-11,25H,2-9H2,1H3.
What are the key properties of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone?
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone has a molecular weight of 394.83 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 56887710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).