11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile

C22H17F3N2O2 — CID 126661348

IUPAC11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile
SMILESN#Cc1cc2c(c(-c3ccc(OC(F)(F)F)cc3)c1)CC1CCNC(=O)C(=C2)C1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)29-18-3-1-15(2-4-18)19-10-14(12-26)8-16-11-17-7-13(9-20(16)19)5-6-27-21(17)28/h1-4,8,10-11,13H,5-7,9H2,(H,27,28)
InChIKeyVMHHDECZFKXDAN-UHFFFAOYSA-N
MW398.38 g/mol
LogP4.59
Rot. Bonds2

About 11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile

11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile (PubChem CID 126661348) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile.

Molecular Properties

Compound Name11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile
PubChem CID126661348
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile
SMILESN#Cc1cc2c(c(-c3ccc(OC(F)(F)F)cc3)c1)CC1CCNC(=O)C(=C2)C1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)29-18-3-1-15(2-4-18)19-10-14(12-26)8-16-11-17-7-13(9-20(16)19)5-6-27-21(17)28/h1-4,8,10-11,13H,5-7,9H2,(H,27,28)
InChIKeyVMHHDECZFKXDAN-UHFFFAOYSA-N
XLogP4.59
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide
CID 10293756
N-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide
CID 11350170
(E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide
CID 23508957
(3aR,10bR)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 54673835
(3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67167472
N-Allyl-4-oxo-4-[4'-(trifluoromethoxy)-1,1'-biphenyl-4-yl]butanamide
CID 68931823
4-[2-(Cyclohexylamino)-1-[4-(difluoromethoxy)phenyl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69004347
4-[2-(Cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69007251
3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide
CID 69900557
2-Methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 76167427
4-[2-(Cyclohexylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide
CID 87651258
(1R)-N-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide
CID 87877781

Frequently Asked Questions

What is the IUPAC name of 11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile?
The IUPAC name of 11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile (CID 126661348) is 11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile.
What is the SMILES notation for 11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile?
The canonical SMILES for 11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile is N#Cc1cc2c(c(-c3ccc(OC(F)(F)F)cc3)c1)CC1CCNC(=O)C(=C2)C1.
What is the InChIKey of 11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile?
The InChIKey is VMHHDECZFKXDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c23-22(24,25)29-18-3-1-15(2-4-18)19-10-14(12-26)8-16-11-17-7-13(9-20(16)19)5-6-27-21(17)28/h1-4,8,10-11,13H,5-7,9H2,(H,27,28).
What are the key properties of 11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile?
11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile has a molecular weight of 398.38 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile is sourced from PubChem (CID 126661348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).