3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid

C21H22F3N3O4 — CID 142428831

IUPAC3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1c1c(C(F)(F)F)nn(-c3cccc(C(=O)O)c3)c1C2
InChIInChI=1S/C21H22F3N3O4/c1-20(2,3)31-19(30)26-12-7-8-14(26)16-15(10-12)27(25-17(16)21(22,23)24)13-6-4-5-11(9-13)18(28)29/h4-6,9,12,14H,7-8,10H2,1-3H3,(H,28,29)
InChIKeyNMCSYBIROUMNDR-UHFFFAOYSA-N
MW437.42 g/mol
LogP4.59
Rot. Bonds2

About 3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid

3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid (PubChem CID 142428831) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is 3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid
PubChem CID142428831
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Name3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1c1c(C(F)(F)F)nn(-c3cccc(C(=O)O)c3)c1C2
InChIInChI=1S/C21H22F3N3O4/c1-20(2,3)31-19(30)26-12-7-8-14(26)16-15(10-12)27(25-17(16)21(22,23)24)13-6-4-5-11(9-13)18(28)29/h4-6,9,12,14H,7-8,10H2,1-3H3,(H,28,29)
InChIKeyNMCSYBIROUMNDR-UHFFFAOYSA-N
XLogP4.59
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide
CID 153306424
ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate
CID 58092199
tert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 142428854
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959596
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 142429099
3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid
CID 45073121
3-[acetyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 146197469
tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 176791007
tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
CID 67264350
tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 22648094

Frequently Asked Questions

What is the IUPAC name of 3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid?
The IUPAC name of 3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid (CID 142428831) is 3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid.
What is the SMILES notation for 3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid?
The canonical SMILES for 3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid is CC(C)(C)OC(=O)N1C2CCC1c1c(C(F)(F)F)nn(-c3cccc(C(=O)O)c3)c1C2.
What is the InChIKey of 3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid?
The InChIKey is NMCSYBIROUMNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-20(2,3)31-19(30)26-12-7-8-14(26)16-15(10-12)27(25-17(16)21(22,23)24)13-6-4-5-11(9-13)18(28)29/h4-6,9,12,14H,7-8,10H2,1-3H3,(H,28,29).
What are the key properties of 3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid?
3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid has a molecular weight of 437.42 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid is sourced from PubChem (CID 142428831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).