4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline

C22H24F3N3 — CID 69434173

IUPAC4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline
SMILESCNc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N3/c1-26-15-4-5-16(19(11-15)22(23,24)25)14-9-13-3-2-8-28-20-6-7-27-12-18(20)17(10-14)21(13)28/h4-5,9-11,18,20,26-27H,2-3,6-8,12H2,1H3/t18-,20-/m0/s1
InChIKeyCPBUURYDPBCFER-ICSRJNTNSA-N
MW387.45 g/mol
LogP4.63
Rot. Bonds2

About 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline

4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline (PubChem CID 69434173) has the molecular formula C22H24F3N3 and a molecular weight of 387.45 g/mol. Its IUPAC name is 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline
PubChem CID69434173
Molecular FormulaC22H24F3N3
Molecular Weight387.45 g/mol
Exact Mass387.19
IUPAC Name4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline
SMILESCNc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N3/c1-26-15-4-5-16(19(11-15)22(23,24)25)14-9-13-3-2-8-28-20-6-7-27-12-18(20)17(10-14)21(13)28/h4-5,9-11,18,20,26-27H,2-3,6-8,12H2,1H3/t18-,20-/m0/s1
InChIKeyCPBUURYDPBCFER-ICSRJNTNSA-N
XLogP4.63
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline (CID 69434173) is 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline is CNc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline?
The InChIKey is CPBUURYDPBCFER-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H24F3N3/c1-26-15-4-5-16(19(11-15)22(23,24)25)14-9-13-3-2-8-28-20-6-7-27-12-18(20)17(10-14)21(13)28/h4-5,9-11,18,20,26-27H,2-3,6-8,12H2,1H3/t18-,20-/m0/s1.
What are the key properties of 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline?
4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline has a molecular weight of 387.45 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-N-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 69434173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).