1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one

C21H21F5N4O2 — CID 162778515

IUPAC1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3cc(OCC(F)(F)F)ncn3)CC2)N1c1ccc(F)c(F)c1
InChIInChI=1S/C21H21F5N4O2/c22-15-4-3-14(10-16(15)23)30-19(31)2-1-5-20(30)6-8-29(9-7-20)17-11-18(28-13-27-17)32-12-21(24,25)26/h3-4,10-11,13H,1-2,5-9,12H2
InChIKeyAQDBIXQGLAUSIM-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.25
Rot. Bonds4

About 1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one

1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 162778515) has the molecular formula C21H21F5N4O2 and a molecular weight of 456.42 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID162778515
Molecular FormulaC21H21F5N4O2
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC Name1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3cc(OCC(F)(F)F)ncn3)CC2)N1c1ccc(F)c(F)c1
InChIInChI=1S/C21H21F5N4O2/c22-15-4-3-14(10-16(15)23)30-19(31)2-1-5-20(30)6-8-29(9-7-20)17-11-18(28-13-27-17)32-12-21(24,25)26/h3-4,10-11,13H,1-2,5-9,12H2
InChIKeyAQDBIXQGLAUSIM-UHFFFAOYSA-N
XLogP4.25
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one (CID 162778515) is 1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one is O=C1CCCC2(CCN(c3cc(OCC(F)(F)F)ncn3)CC2)N1c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is AQDBIXQGLAUSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4O2/c22-15-4-3-14(10-16(15)23)30-19(31)2-1-5-20(30)6-8-29(9-7-20)17-11-18(28-13-27-17)32-12-21(24,25)26/h3-4,10-11,13H,1-2,5-9,12H2.
What are the key properties of 1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 456.42 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 162778515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).