2-[4-[3-(2-propylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one

C26H36F3N3O2 — CID 46223468

IUPAC2-[4-[3-(2-propylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCCCC1CCCN1C1CCN(c2ccc(N3CCC4(CCOCC4)C3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C26H36F3N3O2/c1-2-4-19-5-3-12-31(19)21-8-13-30(18-21)20-6-7-23(22(17-20)26(27,28)29)32-14-9-25(24(32)33)10-15-34-16-11-25/h6-7,17,19,21H,2-5,8-16,18H2,1H3
InChIKeyNZEXRBXAFWOWBT-UHFFFAOYSA-N
MW479.59 g/mol
LogP5.08
Rot. Bonds5

About 2-[4-[3-(2-propylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one

2-[4-[3-(2-propylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one (PubChem CID 46223468) has the molecular formula C26H36F3N3O2 and a molecular weight of 479.59 g/mol. Its IUPAC name is 2-[4-[3-(2-propylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[4-[3-(2-propylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
PubChem CID46223468
Molecular FormulaC26H36F3N3O2
Molecular Weight479.59 g/mol
Exact Mass479.28
IUPAC Name2-[4-[3-(2-propylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCCCC1CCCN1C1CCN(c2ccc(N3CCC4(CCOCC4)C3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C26H36F3N3O2/c1-2-4-19-5-3-12-31(19)21-8-13-30(18-21)20-6-7-23(22(17-20)26(27,28)29)32-14-9-25(24(32)33)10-15-34-16-11-25/h6-7,17,19,21H,2-5,8-16,18H2,1H3
InChIKeyNZEXRBXAFWOWBT-UHFFFAOYSA-N
XLogP5.08
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.59
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-propylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-[4-[3-(2-propylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one (CID 46223468) is 2-[4-[3-(2-propylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[4-[3-(2-propylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[4-[3-(2-propylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one is CCCC1CCCN1C1CCN(c2ccc(N3CCC4(CCOCC4)C3=O)c(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[4-[3-(2-propylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The InChIKey is NZEXRBXAFWOWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N3O2/c1-2-4-19-5-3-12-31(19)21-8-13-30(18-21)20-6-7-23(22(17-20)26(27,28)29)32-14-9-25(24(32)33)10-15-34-16-11-25/h6-7,17,19,21H,2-5,8-16,18H2,1H3.
What are the key properties of 2-[4-[3-(2-propylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
2-[4-[3-(2-propylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one has a molecular weight of 479.59 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-propylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 46223468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).