[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone

C22H21F6N3O — CID 3233387

IUPAC[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C22H21F6N3O/c23-21(24,25)17-9-15(10-18(11-17)22(26,27)28)12-30-13-20(14-30)3-7-31(8-4-20)19(32)16-1-5-29-6-2-16/h1-2,5-6,9-11H,3-4,7-8,12-14H2
InChIKeyVIQQIQFUDXHHSB-UHFFFAOYSA-N
MW457.42 g/mol
LogP4.86
Rot. Bonds3

About [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone

[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone (PubChem CID 3233387) has the molecular formula C22H21F6N3O and a molecular weight of 457.42 g/mol. Its IUPAC name is [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone
PubChem CID3233387
Molecular FormulaC22H21F6N3O
Molecular Weight457.42 g/mol
Exact Mass457.16
IUPAC Name[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C22H21F6N3O/c23-21(24,25)17-9-15(10-18(11-17)22(26,27)28)12-30-13-20(14-30)3-7-31(8-4-20)19(32)16-1-5-29-6-2-16/h1-2,5-6,9-11H,3-4,7-8,12-14H2
InChIKeyVIQQIQFUDXHHSB-UHFFFAOYSA-N
XLogP4.86
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone?
The IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone (CID 3233387) is [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone?
The InChIKey is VIQQIQFUDXHHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N3O/c23-21(24,25)17-9-15(10-18(11-17)22(26,27)28)12-30-13-20(14-30)3-7-31(8-4-20)19(32)16-1-5-29-6-2-16/h1-2,5-6,9-11H,3-4,7-8,12-14H2.
What are the key properties of [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone?
[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone has a molecular weight of 457.42 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 3233387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).