(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C32H27ClF6N6 — CID 159712536

IUPAC(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESFC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCN3C2)c1.FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1
InChIInChI=1S/C16H13ClF3N3.C16H14F3N3/c17-12-7-13-15(21-11-4-5-23(13)8-11)22-14(12)9-2-1-3-10(6-9)16(18,19)20;17-16(18,19)11-3-1-2-10(8-11)13-4-5-14-15(21-13)20-12-6-7-22(14)9-12/h1-3,6-7,11H,4-5,8H2,(H,21,22);1-5,8,12H,6-7,9H2,(H,20,21)/t11-;12-/m00/s1
InChIKeyMZAGSPCLARPFBG-DOZIMMIESA-N
MW645.05 g/mol
LogP8.20
Rot. Bonds2

About (9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 159712536) has the molecular formula C32H27ClF6N6 and a molecular weight of 645.05 g/mol. Its IUPAC name is (9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID159712536
Molecular FormulaC32H27ClF6N6
Molecular Weight645.05 g/mol
Exact Mass644.19
IUPAC Name(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESFC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCN3C2)c1.FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1
InChIInChI=1S/C16H13ClF3N3.C16H14F3N3/c17-12-7-13-15(21-11-4-5-23(13)8-11)22-14(12)9-2-1-3-10(6-9)16(18,19)20;17-16(18,19)11-3-1-2-10(8-11)13-4-5-14-15(21-13)20-12-6-7-22(14)9-12/h1-3,6-7,11H,4-5,8H2,(H,21,22);1-5,8,12H,6-7,9H2,(H,20,21)/t11-;12-/m00/s1
InChIKeyMZAGSPCLARPFBG-DOZIMMIESA-N
XLogP8.20
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.05
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene with MolForge

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Related Compounds

(R)-7-chloro-N-(1-(3-(difluoro(1-isopropylpiperidin-4-yl)methyl)phenyl)ethyl)-6-(4-isopropylpiperazin-1-yl)-2-methylpyrido[2,3-d] pyrimidin-4-amine
CID 164918431
(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121350548
(9S)-4-chloro-5-[6-(trifluoromethyl)pyridin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121350561
(9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350684
(9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121350706
(9S)-4-chloro-5-[2-(trifluoromethyl)pyridin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121350773
4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121359202
4-Chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121359203
4-Chloro-5-[2-(trifluoromethyl)pyridin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121359381
4-Chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121359546
4-(1,2,3,4,4a,5,7,7a-Octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 126619307
(9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 132209701

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 159712536) is (9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is FC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCN3C2)c1.FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.
What is the InChIKey of (9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is MZAGSPCLARPFBG-DOZIMMIESA-N. The full InChI is InChI=1S/C16H13ClF3N3.C16H14F3N3/c17-12-7-13-15(21-11-4-5-23(13)8-11)22-14(12)9-2-1-3-10(6-9)16(18,19)20;17-16(18,19)11-3-1-2-10(8-11)13-4-5-14-15(21-13)20-12-6-7-22(14)9-12/h1-3,6-7,11H,4-5,8H2,(H,21,22);1-5,8,12H,6-7,9H2,(H,20,21)/t11-;12-/m00/s1.
What are the key properties of (9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 645.05 g/mol, XLogP of 8.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 159712536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).