[4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate

C16H17ClF3N3O3 — CID 155620827

IUPAC[4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(Oc2ccc(N3CC(Cl)=CN3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C16H17ClF3N3O3/c17-11-9-21-23(10-11)12-1-3-13(4-2-12)25-14-5-7-22(8-6-14)26-15(24)16(18,19)20/h1-4,9,14,21H,5-8,10H2
InChIKeyGKRBTMWLJPAEPF-UHFFFAOYSA-N
MW391.78 g/mol
LogP2.96
Rot. Bonds4

About [4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate

[4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 155620827) has the molecular formula C16H17ClF3N3O3 and a molecular weight of 391.78 g/mol. Its IUPAC name is [4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID155620827
Molecular FormulaC16H17ClF3N3O3
Molecular Weight391.78 g/mol
Exact Mass391.09
IUPAC Name[4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(Oc2ccc(N3CC(Cl)=CN3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C16H17ClF3N3O3/c17-11-9-21-23(10-11)12-1-3-13(4-2-12)25-14-5-7-22(8-6-14)26-15(24)16(18,19)20/h1-4,9,14,21H,5-8,10H2
InChIKeyGKRBTMWLJPAEPF-UHFFFAOYSA-N
XLogP2.96
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 155620827) is [4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1CCC(Oc2ccc(N3CC(Cl)=CN3)cc2)CC1)C(F)(F)F.
What is the InChIKey of [4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is GKRBTMWLJPAEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O3/c17-11-9-21-23(10-11)12-1-3-13(4-2-12)25-14-5-7-22(8-6-14)26-15(24)16(18,19)20/h1-4,9,14,21H,5-8,10H2.
What are the key properties of [4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate?
[4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 391.78 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155620827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).