[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone

C21H19F3N4O — CID 24733320

IUPAC[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone
SMILESCC1=NC2(CCN(C(=O)c3ccncc3)CC2)N=C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O/c1-14-18(15-2-4-17(5-3-15)21(22,23)24)27-20(26-14)8-12-28(13-9-20)19(29)16-6-10-25-11-7-16/h2-7,10-11H,8-9,12-13H2,1H3
InChIKeyQUNIXOZGZSVSBB-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.00
Rot. Bonds2

About [2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone

[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone (PubChem CID 24733320) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is [2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone
PubChem CID24733320
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone
SMILESCC1=NC2(CCN(C(=O)c3ccncc3)CC2)N=C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O/c1-14-18(15-2-4-17(5-3-15)21(22,23)24)27-20(26-14)8-12-28(13-9-20)19(29)16-6-10-25-11-7-16/h2-7,10-11H,8-9,12-13H2,1H3
InChIKeyQUNIXOZGZSVSBB-UHFFFAOYSA-N
XLogP4.00
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-3-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl)-pyridin-4-ylmethanone
CID 24733333
[3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone
CID 24733310
(3-hydroxy-3-methylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 103727414
(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84582397
(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 131702366
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
(4,4-dimethylpiperidin-1-yl)-pyridin-4-ylmethanone
CID 110738617
[4-(triazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121164835
[4-(5-pyridin-4-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 112838896
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
thiomorpholin-4-yl-[4-(trifluoromethyl)phenyl]methanone
CID 146080386

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone?
The IUPAC name of [2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone (CID 24733320) is [2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone is CC1=NC2(CCN(C(=O)c3ccncc3)CC2)N=C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone?
The InChIKey is QUNIXOZGZSVSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-14-18(15-2-4-17(5-3-15)21(22,23)24)27-20(26-14)8-12-28(13-9-20)19(29)16-6-10-25-11-7-16/h2-7,10-11H,8-9,12-13H2,1H3.
What are the key properties of [2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone?
[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone has a molecular weight of 400.40 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 24733320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).