[3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone

C23H23F6N3O — CID 3235071

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-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(c3ccncc3)C2)CC1
InChIInChI=1S/C23H23F6N3O/c24-22(25,26)17-12-16(13-18(14-17)23(27,28)29)20(33)31-10-5-21(6-11-31)4-1-9-32(15-21)19-2-7-30-8-3-19/h2-3,7-8,12-14H,1,4-6,9-11,15H2
InChIKeyKYQNBWRUUUOAIA-UHFFFAOYSA-N
MW471.45 g/mol
LogP5.64
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone

[3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone (PubChem CID 3235071) has the molecular formula C23H23F6N3O and a molecular weight of 471.45 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
PubChem CID3235071
Molecular FormulaC23H23F6N3O
Molecular Weight471.45 g/mol
Exact Mass471.17
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-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(c3ccncc3)C2)CC1
InChIInChI=1S/C23H23F6N3O/c24-22(25,26)17-12-16(13-18(14-17)23(27,28)29)20(33)31-10-5-21(6-11-31)4-1-9-32(15-21)19-2-7-30-8-3-19/h2-3,7-8,12-14H,1,4-6,9-11,15H2
InChIKeyKYQNBWRUUUOAIA-UHFFFAOYSA-N
XLogP5.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
CID 3233715
pyridin-4-yl-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3235542
[3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 3235148
pyridin-4-yl-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3234054
(4-pyridin-4-ylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 9048304
9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 3233337
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 120805991
(1-methylpyrrol-2-yl)-[(5S)-2-pyridin-4-yl-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 3235211
[9-(1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-4-ylmethanone
CID 167940871
tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 66700987
[3,5-bis(trifluoromethyl)phenyl]-[9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3234615

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone (CID 3235071) is [3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-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(c3ccncc3)C2)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone?
The InChIKey is KYQNBWRUUUOAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N3O/c24-22(25,26)17-12-16(13-18(14-17)23(27,28)29)20(33)31-10-5-21(6-11-31)4-1-9-32(15-21)19-2-7-30-8-3-19/h2-3,7-8,12-14H,1,4-6,9-11,15H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone?
[3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone has a molecular weight of 471.45 g/mol, XLogP of 5.64, 2 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]-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone is sourced from PubChem (CID 3235071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).