(11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile

C16H20F3N5 — CID 171587753

IUPAC(11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile
SMILESCC(C)N1CCN2c3ncc(C(F)(F)F)cc3CN(C#N)C[C@H]2C1
InChIInChI=1S/C16H20F3N5/c1-11(2)23-3-4-24-14(9-23)8-22(10-20)7-12-5-13(16(17,18)19)6-21-15(12)24/h5-6,11,14H,3-4,7-9H2,1-2H3/t14-/m0/s1
InChIKeyRRZYYEVEDMKOGP-AWEZNQCLSA-N
MW339.37 g/mol
LogP2.30
Rot. Bonds1

About (11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile

(11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile (PubChem CID 171587753) has the molecular formula C16H20F3N5 and a molecular weight of 339.37 g/mol. Its IUPAC name is (11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile.

Molecular Properties

Compound Name(11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile
PubChem CID171587753
Molecular FormulaC16H20F3N5
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name(11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile
SMILESCC(C)N1CCN2c3ncc(C(F)(F)F)cc3CN(C#N)C[C@H]2C1
InChIInChI=1S/C16H20F3N5/c1-11(2)23-3-4-24-14(9-23)8-22(10-20)7-12-5-13(16(17,18)19)6-21-15(12)24/h5-6,11,14H,3-4,7-9H2,1-2H3/t14-/m0/s1
InChIKeyRRZYYEVEDMKOGP-AWEZNQCLSA-N
XLogP2.30
TPSA46.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(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
9-methyl-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 167173762
(9R,11R)-9-methyl-13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167173172
8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
CID 167172874
(10S)-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 171587773
(11R)-13-methyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 170450590
(6aS)-5,5-difluoro-8-propan-2-yl-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine-3-carbonitrile
CID 167172974
(6aR)-5,5-difluoro-8-propan-2-yl-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine-3-carbonitrile
CID 167172987
(11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 171587463
(11S)-13-propan-2-yl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 171587455
8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 167172880
(11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 167173502

Frequently Asked Questions

What is the IUPAC name of (11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile?
The IUPAC name of (11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile (CID 171587753) is (11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile.
What is the SMILES notation for (11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile?
The canonical SMILES for (11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile is CC(C)N1CCN2c3ncc(C(F)(F)F)cc3CN(C#N)C[C@H]2C1.
What is the InChIKey of (11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile?
The InChIKey is RRZYYEVEDMKOGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20F3N5/c1-11(2)23-3-4-24-14(9-23)8-22(10-20)7-12-5-13(16(17,18)19)6-21-15(12)24/h5-6,11,14H,3-4,7-9H2,1-2H3/t14-/m0/s1.
What are the key properties of (11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile?
(11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile has a molecular weight of 339.37 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile is sourced from PubChem (CID 171587753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).