(7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

C16H14ClF3N6 — CID 90456146

IUPAC(7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESCCc1nnc2n1C[C@H](C)n1c(-c3cccc(C(F)(F)F)c3Cl)nnc1-2
InChIInChI=1S/C16H14ClF3N6/c1-3-11-21-23-14-15-24-22-13(26(15)8(2)7-25(11)14)9-5-4-6-10(12(9)17)16(18,19)20/h4-6,8H,3,7H2,1-2H3/t8-/m0/s1
InChIKeyYLCXRKKQOOOVJS-QMMMGPOBSA-N
MW382.78 g/mol
LogP4.01
Rot. Bonds2

About (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

(7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (PubChem CID 90456146) has the molecular formula C16H14ClF3N6 and a molecular weight of 382.78 g/mol. Its IUPAC name is (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.

Molecular Properties

Compound Name(7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
PubChem CID90456146
Molecular FormulaC16H14ClF3N6
Molecular Weight382.78 g/mol
Exact Mass382.09
IUPAC Name(7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESCCc1nnc2n1C[C@H](C)n1c(-c3cccc(C(F)(F)F)c3Cl)nnc1-2
InChIInChI=1S/C16H14ClF3N6/c1-3-11-21-23-14-15-24-22-13(26(15)8(2)7-25(11)14)9-5-4-6-10(12(9)17)16(18,19)20/h4-6,8H,3,7H2,1-2H3/t8-/m0/s1
InChIKeyYLCXRKKQOOOVJS-QMMMGPOBSA-N
XLogP4.01
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.78
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The IUPAC name of (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (CID 90456146) is (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.
What is the SMILES notation for (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The canonical SMILES for (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is CCc1nnc2n1C[C@H](C)n1c(-c3cccc(C(F)(F)F)c3Cl)nnc1-2.
What is the InChIKey of (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The InChIKey is YLCXRKKQOOOVJS-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H14ClF3N6/c1-3-11-21-23-14-15-24-22-13(26(15)8(2)7-25(11)14)9-5-4-6-10(12(9)17)16(18,19)20/h4-6,8H,3,7H2,1-2H3/t8-/m0/s1.
What are the key properties of (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
(7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene has a molecular weight of 382.78 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-ethyl-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is sourced from PubChem (CID 90456146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).