(1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C22H21F3N4 — CID 15951436

IUPAC(1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1(C)[C@H]2CC[C@]1(C)c1nnc(-c3cnn(-c4ccccc4)c3C(F)(F)F)cc12
InChIInChI=1S/C22H21F3N4/c1-20(2)16-9-10-21(20,3)18-14(16)11-17(27-28-18)15-12-26-29(19(15)22(23,24)25)13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3/t16-,21+/m0/s1
InChIKeyUNANXMDFHAWWFR-HRAATJIYSA-N
MW398.43 g/mol
LogP5.52
Rot. Bonds2

About (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 15951436) has the molecular formula C22H21F3N4 and a molecular weight of 398.43 g/mol. Its IUPAC name is (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID15951436
Molecular FormulaC22H21F3N4
Molecular Weight398.43 g/mol
Exact Mass398.17
IUPAC Name(1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1(C)[C@H]2CC[C@]1(C)c1nnc(-c3cnn(-c4ccccc4)c3C(F)(F)F)cc12
InChIInChI=1S/C22H21F3N4/c1-20(2)16-9-10-21(20,3)18-14(16)11-17(27-28-18)15-12-26-29(19(15)22(23,24)25)13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3/t16-,21+/m0/s1
InChIKeyUNANXMDFHAWWFR-HRAATJIYSA-N
XLogP5.52
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 15951436) is (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CC1(C)[C@H]2CC[C@]1(C)c1nnc(-c3cnn(-c4ccccc4)c3C(F)(F)F)cc12.
What is the InChIKey of (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is UNANXMDFHAWWFR-HRAATJIYSA-N. The full InChI is InChI=1S/C22H21F3N4/c1-20(2)16-9-10-21(20,3)18-14(16)11-17(27-28-18)15-12-26-29(19(15)22(23,24)25)13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3/t16-,21+/m0/s1.
What are the key properties of (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 398.43 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 15951436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).