12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

C24H24F3N5O3 — CID 20893601

IUPAC12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCc1nn(CCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cc3occc3n12
InChIInChI=1S/C24H24F3N5O3/c1-16-28-31(23(34)20-15-21-19(32(16)20)7-13-35-21)8-3-6-22(33)30-11-9-29(10-12-30)18-5-2-4-17(14-18)24(25,26)27/h2,4-5,7,13-15H,3,6,8-12H2,1H3
InChIKeyIOACJQGOSOCDFN-UHFFFAOYSA-N
MW487.48 g/mol
LogP3.70
Rot. Bonds5

About 12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (PubChem CID 20893601) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is 12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.

Molecular Properties

Compound Name12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
PubChem CID20893601
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Name12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCc1nn(CCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cc3occc3n12
InChIInChI=1S/C24H24F3N5O3/c1-16-28-31(23(34)20-15-21-19(32(16)20)7-13-35-21)8-3-6-22(33)30-11-9-29(10-12-30)18-5-2-4-17(14-18)24(25,26)27/h2,4-5,7,13-15H,3,6,8-12H2,1H3
InChIKeyIOACJQGOSOCDFN-UHFFFAOYSA-N
XLogP3.70
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one with MolForge

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Related Compounds

10-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20893610
6-(4-methylphenyl)-2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one
CID 16885771
2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one
CID 16884528
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 32746601
N-(furan-2-ylmethyl)-4-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 20893626
4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 42734521
10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 6623274
8-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 170721959
3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione
CID 31482926
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 42734450
9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one
CID 170721985

Frequently Asked Questions

What is the IUPAC name of 12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The IUPAC name of 12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (CID 20893601) is 12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.
What is the SMILES notation for 12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The canonical SMILES for 12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is Cc1nn(CCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cc3occc3n12.
What is the InChIKey of 12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The InChIKey is IOACJQGOSOCDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-16-28-31(23(34)20-15-21-19(32(16)20)7-13-35-21)8-3-6-22(33)30-11-9-29(10-12-30)18-5-2-4-17(14-18)24(25,26)27/h2,4-5,7,13-15H,3,6,8-12H2,1H3.
What are the key properties of 12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one has a molecular weight of 487.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is sourced from PubChem (CID 20893601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).