[3,5-bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone

C22H22F6N4O — CID 3234319

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIInChI=1S/C22H22F6N4O/c23-21(24,25)16-11-15(12-17(13-16)22(26,27)28)18(33)31-9-4-20(5-10-31)3-1-8-32(14-20)19-29-6-2-7-30-19/h2,6-7,11-13H,1,3-5,8-10,14H2
InChIKeyOJDKKFNXFZCKEI-UHFFFAOYSA-N
MW472.43 g/mol
LogP5.04
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone

[3,5-bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone (PubChem CID 3234319) has the molecular formula C22H22F6N4O and a molecular weight of 472.43 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
PubChem CID3234319
Molecular FormulaC22H22F6N4O
Molecular Weight472.43 g/mol
Exact Mass472.17
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIInChI=1S/C22H22F6N4O/c23-21(24,25)16-11-15(12-17(13-16)22(26,27)28)18(33)31-9-4-20(5-10-31)3-1-8-32(14-20)19-29-6-2-7-30-19/h2,6-7,11-13H,1,3-5,8-10,14H2
InChIKeyOJDKKFNXFZCKEI-UHFFFAOYSA-N
XLogP5.04
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone (CID 3234319) is [3,5-bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(c3ncccn3)C2)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone?
The InChIKey is OJDKKFNXFZCKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N4O/c23-21(24,25)16-11-15(12-17(13-16)22(26,27)28)18(33)31-9-4-20(5-10-31)3-1-8-32(14-20)19-29-6-2-7-30-19/h2,6-7,11-13H,1,3-5,8-10,14H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone?
[3,5-bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone has a molecular weight of 472.43 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone is sourced from PubChem (CID 3234319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).