2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

C26H29F3N2O3 — CID 134407158

IUPAC2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc(C(F)(F)F)cc2OC(C)(C)C)c2cc(C)n3c2c1N(C)CC3
InChIInChI=1S/C26H29F3N2O3/c1-14-11-19-22(17-8-7-16(26(27,28)29)12-20(17)34-25(3,4)5)18(13-21(32)33)15(2)23-24(19)31(14)10-9-30(23)6/h7-8,11-12H,9-10,13H2,1-6H3,(H,32,33)
InChIKeySVZCNKXVDAIBME-UHFFFAOYSA-N
MW474.52 g/mol
LogP6.20
Rot. Bonds4

About 2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (PubChem CID 134407158) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
PubChem CID134407158
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc(C(F)(F)F)cc2OC(C)(C)C)c2cc(C)n3c2c1N(C)CC3
InChIInChI=1S/C26H29F3N2O3/c1-14-11-19-22(17-8-7-16(26(27,28)29)12-20(17)34-25(3,4)5)18(13-21(32)33)15(2)23-24(19)31(14)10-9-30(23)6/h7-8,11-12H,9-10,13H2,1-6H3,(H,32,33)
InChIKeySVZCNKXVDAIBME-UHFFFAOYSA-N
XLogP6.20
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The IUPAC name of 2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (CID 134407158) is 2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid.
What is the SMILES notation for 2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The canonical SMILES for 2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccc(C(F)(F)F)cc2OC(C)(C)C)c2cc(C)n3c2c1N(C)CC3.
What is the InChIKey of 2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The InChIKey is SVZCNKXVDAIBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-14-11-19-22(17-8-7-16(26(27,28)29)12-20(17)34-25(3,4)5)18(13-21(32)33)15(2)23-24(19)31(14)10-9-30(23)6/h7-8,11-12H,9-10,13H2,1-6H3,(H,32,33).
What are the key properties of 2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid has a molecular weight of 474.52 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7,9-trimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is sourced from PubChem (CID 134407158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).