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

C26H30F2N2O3 — CID 134407366

IUPAC2-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-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)cc2OC(C)(C)C)c2cc(C)n3c2c1N(C)CC3
InChIInChI=1S/C26H30F2N2O3/c1-14-11-19-22(17-8-7-16(25(27)28)12-20(17)33-26(3,4)5)18(13-21(31)32)15(2)23-24(19)30(14)10-9-29(23)6/h7-8,11-12,25H,9-10,13H2,1-6H3,(H,31,32)
InChIKeyJSTPEXGLWIRONY-UHFFFAOYSA-N
MW456.53 g/mol
LogP6.12
Rot. Bonds5

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

2-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (PubChem CID 134407366) has the molecular formula C26H30F2N2O3 and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
PubChem CID134407366
Molecular FormulaC26H30F2N2O3
Molecular Weight456.53 g/mol
Exact Mass456.22
IUPAC Name2-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-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)cc2OC(C)(C)C)c2cc(C)n3c2c1N(C)CC3
InChIInChI=1S/C26H30F2N2O3/c1-14-11-19-22(17-8-7-16(25(27)28)12-20(17)33-26(3,4)5)18(13-21(31)32)15(2)23-24(19)30(14)10-9-29(23)6/h7-8,11-12,25H,9-10,13H2,1-6H3,(H,31,32)
InChIKeyJSTPEXGLWIRONY-UHFFFAOYSA-N
XLogP6.12
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-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-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The IUPAC name of 2-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (CID 134407366) is 2-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-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-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The canonical SMILES for 2-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-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)cc2OC(C)(C)C)c2cc(C)n3c2c1N(C)CC3.
What is the InChIKey of 2-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The InChIKey is JSTPEXGLWIRONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O3/c1-14-11-19-22(17-8-7-16(25(27)28)12-20(17)33-26(3,4)5)18(13-21(31)32)15(2)23-24(19)30(14)10-9-29(23)6/h7-8,11-12,25H,9-10,13H2,1-6H3,(H,31,32).
What are the key properties of 2-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
2-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid has a molecular weight of 456.53 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is sourced from PubChem (CID 134407366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).