(10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

C15H21F3N4 — CID 171587525

IUPAC(10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESCC(C)N1CCN2c3ncc(C(F)(F)F)cc3N(C)C[C@@H]2C1
InChIInChI=1S/C15H21F3N4/c1-10(2)21-4-5-22-12(9-21)8-20(3)13-6-11(15(16,17)18)7-19-14(13)22/h6-7,10,12H,4-5,8-9H2,1-3H3/t12-/m1/s1
InChIKeyJVGJFUWIAWQEFE-GFCCVEGCSA-N
MW314.36 g/mol
LogP2.45
Rot. Bonds1

About (10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

(10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (PubChem CID 171587525) has the molecular formula C15H21F3N4 and a molecular weight of 314.36 g/mol. Its IUPAC name is (10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.

Molecular Properties

Compound Name(10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
PubChem CID171587525
Molecular FormulaC15H21F3N4
Molecular Weight314.36 g/mol
Exact Mass314.17
IUPAC Name(10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESCC(C)N1CCN2c3ncc(C(F)(F)F)cc3N(C)C[C@@H]2C1
InChIInChI=1S/C15H21F3N4/c1-10(2)21-4-5-22-12(9-21)8-20(3)13-6-11(15(16,17)18)7-19-14(13)22/h6-7,10,12H,4-5,8-9H2,1-3H3/t12-/m1/s1
InChIKeyJVGJFUWIAWQEFE-GFCCVEGCSA-N
XLogP2.45
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The IUPAC name of (10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (CID 171587525) is (10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.
What is the SMILES notation for (10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The canonical SMILES for (10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is CC(C)N1CCN2c3ncc(C(F)(F)F)cc3N(C)C[C@@H]2C1.
What is the InChIKey of (10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The InChIKey is JVGJFUWIAWQEFE-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21F3N4/c1-10(2)21-4-5-22-12(9-21)8-20(3)13-6-11(15(16,17)18)7-19-14(13)22/h6-7,10,12H,4-5,8-9H2,1-3H3/t12-/m1/s1.
What are the key properties of (10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
(10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene has a molecular weight of 314.36 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is sourced from PubChem (CID 171587525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).