2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine

C23H27F3N4O — CID 20627715

IUPAC2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCN(C)c1cc(C(F)(F)F)ccc1Nc1cc2c3c(c1)C1CNCCC1N3CCOC2
InChIInChI=1S/C23H27F3N4O/c1-29(2)21-10-15(23(24,25)26)3-4-19(21)28-16-9-14-13-31-8-7-30-20-5-6-27-12-18(20)17(11-16)22(14)30/h3-4,9-11,18,20,27-28H,5-8,12-13H2,1-2H3
InChIKeyLMPUCGPAQDJSHC-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.31
Rot. Bonds3

About 2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine

2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 20627715) has the molecular formula C23H27F3N4O and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID20627715
Molecular FormulaC23H27F3N4O
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Name2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCN(C)c1cc(C(F)(F)F)ccc1Nc1cc2c3c(c1)C1CNCCC1N3CCOC2
InChIInChI=1S/C23H27F3N4O/c1-29(2)21-10-15(23(24,25)26)3-4-19(21)28-16-9-14-13-31-8-7-30-20-5-6-27-12-18(20)17(11-16)22(14)30/h3-4,9-11,18,20,27-28H,5-8,12-13H2,1-2H3
InChIKeyLMPUCGPAQDJSHC-UHFFFAOYSA-N
XLogP4.31
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine (CID 20627715) is 2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine is CN(C)c1cc(C(F)(F)F)ccc1Nc1cc2c3c(c1)C1CNCCC1N3CCOC2.
What is the InChIKey of 2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is LMPUCGPAQDJSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O/c1-29(2)21-10-15(23(24,25)26)3-4-19(21)28-16-9-14-13-31-8-7-30-20-5-6-27-12-18(20)17(11-16)22(14)30/h3-4,9-11,18,20,27-28H,5-8,12-13H2,1-2H3.
What are the key properties of 2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine?
2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 432.49 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 20627715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).