1-(4-chloro-3-fluorophenyl)-9-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one

C21H22ClF3N4O2 — CID 162778548

IUPAC1-(4-chloro-3-fluorophenyl)-9-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3cc(OCC(F)F)ncn3)CC2)N1c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H22ClF3N4O2/c22-15-4-3-14(10-16(15)23)29-20(30)2-1-5-21(29)6-8-28(9-7-21)18-11-19(27-13-26-18)31-12-17(24)25/h3-4,10-11,13,17H,1-2,5-9,12H2
InChIKeyOKXGXEKEVXGYTA-UHFFFAOYSA-N
MW454.88 g/mol
LogP4.47
Rot. Bonds5

About 1-(4-chloro-3-fluorophenyl)-9-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one

1-(4-chloro-3-fluorophenyl)-9-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 162778548) has the molecular formula C21H22ClF3N4O2 and a molecular weight of 454.88 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-9-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-9-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID162778548
Molecular FormulaC21H22ClF3N4O2
Molecular Weight454.88 g/mol
Exact Mass454.14
IUPAC Name1-(4-chloro-3-fluorophenyl)-9-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3cc(OCC(F)F)ncn3)CC2)N1c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H22ClF3N4O2/c22-15-4-3-14(10-16(15)23)29-20(30)2-1-5-21(29)6-8-28(9-7-21)18-11-19(27-13-26-18)31-12-17(24)25/h3-4,10-11,13,17H,1-2,5-9,12H2
InChIKeyOKXGXEKEVXGYTA-UHFFFAOYSA-N
XLogP4.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-9-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-9-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one (CID 162778548) is 1-(4-chloro-3-fluorophenyl)-9-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-9-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-9-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one is O=C1CCCC2(CCN(c3cc(OCC(F)F)ncn3)CC2)N1c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-9-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is OKXGXEKEVXGYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O2/c22-15-4-3-14(10-16(15)23)29-20(30)2-1-5-21(29)6-8-28(9-7-21)18-11-19(27-13-26-18)31-12-17(24)25/h3-4,10-11,13,17H,1-2,5-9,12H2.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-9-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
1-(4-chloro-3-fluorophenyl)-9-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 454.88 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-9-[6-(2,2-difluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 162778548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).