1-(4-chloro-3-fluorophenyl)-9-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one

C22H22ClF4N3O2 — CID 162778552

IUPAC1-(4-chloro-3-fluorophenyl)-9-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3cc(OCC(F)(F)F)ccn3)CC2)N1c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H22ClF4N3O2/c23-17-4-3-15(12-18(17)24)30-20(31)2-1-6-21(30)7-10-29(11-8-21)19-13-16(5-9-28-19)32-14-22(25,26)27/h3-5,9,12-13H,1-2,6-8,10-11,14H2
InChIKeyZOBUPYWZRGRRSD-UHFFFAOYSA-N
MW471.88 g/mol
LogP5.37
Rot. Bonds4

About 1-(4-chloro-3-fluorophenyl)-9-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one

1-(4-chloro-3-fluorophenyl)-9-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 162778552) has the molecular formula C22H22ClF4N3O2 and a molecular weight of 471.88 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-9-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-9-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID162778552
Molecular FormulaC22H22ClF4N3O2
Molecular Weight471.88 g/mol
Exact Mass471.13
IUPAC Name1-(4-chloro-3-fluorophenyl)-9-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3cc(OCC(F)(F)F)ccn3)CC2)N1c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H22ClF4N3O2/c23-17-4-3-15(12-18(17)24)30-20(31)2-1-6-21(30)7-10-29(11-8-21)19-13-16(5-9-28-19)32-14-22(25,26)27/h3-5,9,12-13H,1-2,6-8,10-11,14H2
InChIKeyZOBUPYWZRGRRSD-UHFFFAOYSA-N
XLogP5.37
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.88
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-9-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-9-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one (CID 162778552) is 1-(4-chloro-3-fluorophenyl)-9-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-9-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-9-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one is O=C1CCCC2(CCN(c3cc(OCC(F)(F)F)ccn3)CC2)N1c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-9-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is ZOBUPYWZRGRRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N3O2/c23-17-4-3-15(12-18(17)24)30-20(31)2-1-6-21(30)7-10-29(11-8-21)19-13-16(5-9-28-19)32-14-22(25,26)27/h3-5,9,12-13H,1-2,6-8,10-11,14H2.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-9-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one?
1-(4-chloro-3-fluorophenyl)-9-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 471.88 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-9-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 162778552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).