[3,5-bis(trifluoromethyl)phenyl]-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone

C24H25F6N3O — CID 3233496

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIInChI=1S/C24H25F6N3O/c25-23(26,27)19-13-18(14-20(15-19)24(28,29)30)21(34)33-11-5-22(6-12-33)3-9-32(10-4-22)16-17-1-7-31-8-2-17/h1-2,7-8,13-15H,3-6,9-12,16H2
InChIKeyQYNHYAPAFPCACO-UHFFFAOYSA-N
MW485.47 g/mol
LogP5.64
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 3233496) has the molecular formula C24H25F6N3O and a molecular weight of 485.47 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
PubChem CID3233496
Molecular FormulaC24H25F6N3O
Molecular Weight485.47 g/mol
Exact Mass485.19
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIInChI=1S/C24H25F6N3O/c25-23(26,27)19-13-18(14-20(15-19)24(28,29)30)21(34)33-11-5-22(6-12-33)3-9-32(10-4-22)16-17-1-7-31-8-2-17/h1-2,7-8,13-15H,3-6,9-12,16H2
InChIKeyQYNHYAPAFPCACO-UHFFFAOYSA-N
XLogP5.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 3233496) is [3,5-bis(trifluoromethyl)phenyl]-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The InChIKey is QYNHYAPAFPCACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6N3O/c25-23(26,27)19-13-18(14-20(15-19)24(28,29)30)21(34)33-11-5-22(6-12-33)3-9-32(10-4-22)16-17-1-7-31-8-2-17/h1-2,7-8,13-15H,3-6,9-12,16H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 485.47 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 3233496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).