(3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one

C21H28F3N3O2 — CID 140837545

IUPAC(3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1O[C@@H](CCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC12CCCCC2
InChIInChI=1S/C21H28F3N3O2/c22-21(23,24)16-4-5-18(25-15-16)27-12-10-26(11-13-27)9-6-17-14-20(19(28)29-17)7-2-1-3-8-20/h4-5,15,17H,1-3,6-14H2/t17-/m0/s1
InChIKeyDSIUZPXAENMLMT-KRWDZBQOSA-N
MW411.47 g/mol
LogP3.88
Rot. Bonds4

About (3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one

(3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (PubChem CID 140837545) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is (3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
PubChem CID140837545
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name(3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1O[C@@H](CCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC12CCCCC2
InChIInChI=1S/C21H28F3N3O2/c22-21(23,24)16-4-5-18(25-15-16)27-12-10-26(11-13-27)9-6-17-14-20(19(28)29-17)7-2-1-3-8-20/h4-5,15,17H,1-3,6-14H2/t17-/m0/s1
InChIKeyDSIUZPXAENMLMT-KRWDZBQOSA-N
XLogP3.88
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(1-Oxo-1-phenylpropan-2-yl) 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16285159
2-[3-[4-(Trifluoromethyl)pyridin-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777174
3,3-diethyl-5-(2-(4-(pyridin-2-yl)piperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
CID 86274343
US9802924, Entry 35
CID 86272898
Phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 9104185
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16290090
Methyl 1-phenyl-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylate
CID 44420945
US9802924, Entry 32
CID 86272662
US9802924, Entry 36
CID 86272895
US9802924, Entry 26
CID 86274099
US10544117, Entry 230009
CID 118946947
US10544117, Entry 230012
CID 118947106

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of (3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (CID 140837545) is (3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for (3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for (3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is O=C1O[C@@H](CCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC12CCCCC2.
What is the InChIKey of (3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The InChIKey is DSIUZPXAENMLMT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c22-21(23,24)16-4-5-18(25-15-16)27-12-10-26(11-13-27)9-6-17-14-20(19(28)29-17)7-2-1-3-8-20/h4-5,15,17H,1-3,6-14H2/t17-/m0/s1.
What are the key properties of (3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
(3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one has a molecular weight of 411.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 140837545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).