1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate

C27H22F6N2O2 — CID 122400796

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
SMILESCc1ccc2c(c1)CN1CN2Cc2cc(-c3c(C)cccc3C(=O)OC(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C27H22F6N2O2/c1-15-6-8-21-18(10-15)12-34-14-35(21)13-19-11-17(7-9-22(19)34)23-16(2)4-3-5-20(23)24(36)37-25(26(28,29)30)27(31,32)33/h3-11,25H,12-14H2,1-2H3
InChIKeyWDHVXXNCRDTFGI-UHFFFAOYSA-N
MW520.47 g/mol
LogP6.92
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate (PubChem CID 122400796) has the molecular formula C27H22F6N2O2 and a molecular weight of 520.47 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
PubChem CID122400796
Molecular FormulaC27H22F6N2O2
Molecular Weight520.47 g/mol
Exact Mass520.16
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
SMILESCc1ccc2c(c1)CN1CN2Cc2cc(-c3c(C)cccc3C(=O)OC(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C27H22F6N2O2/c1-15-6-8-21-18(10-15)12-34-14-35(21)13-19-11-17(7-9-22(19)34)23-16(2)4-3-5-20(23)24(36)37-25(26(28,29)30)27(31,32)33/h3-11,25H,12-14H2,1-2H3
InChIKeyWDHVXXNCRDTFGI-UHFFFAOYSA-N
XLogP6.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.47
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 76312586
CID 76312586
CID 101418911
CID 101418911
CID 164667479
CID 164667479
CID 10713936
CID 10713936
CID 117678875
CID 117678875
CID 157064947
CID 157064947
CID 14409297
CID 14409297
CID 49765938
CID 49765938
CID 71720922
CID 71720922
CID 71720924
CID 71720924
CID 100954716
CID 100954716
CID 101458215
CID 101458215

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate (CID 122400796) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate is Cc1ccc2c(c1)CN1CN2Cc2cc(-c3c(C)cccc3C(=O)OC(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
The InChIKey is WDHVXXNCRDTFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N2O2/c1-15-6-8-21-18(10-15)12-34-14-35(21)13-19-11-17(7-9-22(19)34)23-16(2)4-3-5-20(23)24(36)37-25(26(28,29)30)27(31,32)33/h3-11,25H,12-14H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate has a molecular weight of 520.47 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate is sourced from PubChem (CID 122400796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).