1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile

C16H16F3N5O — CID 166082615

IUPAC1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CN2C(=O)[C@H]3CNCCN3c3ncc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)10-5-11-13(22-6-10)23-4-3-21-7-12(23)14(25)24(11)9-15(8-20)1-2-15/h5-6,12,21H,1-4,7,9H2/t12-/m1/s1
InChIKeyIIJXRURPKOOOEQ-GFCCVEGCSA-N
MW351.33 g/mol
LogP1.53
Rot. Bonds2

About 1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile

1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile (PubChem CID 166082615) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile
PubChem CID166082615
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CN2C(=O)[C@H]3CNCCN3c3ncc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)10-5-11-13(22-6-10)23-4-3-21-7-12(23)14(25)24(11)9-15(8-20)1-2-15/h5-6,12,21H,1-4,7,9H2/t12-/m1/s1
InChIKeyIIJXRURPKOOOEQ-GFCCVEGCSA-N
XLogP1.53
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile
CID 166082598
5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167192451
tert-butyl (10R)-8-ethyl-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082675
5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 71176447
2-piperazin-1-yl-5-(trifluoromethyl)pyridine-3-carbonitrile
CID 175475719
8,12-di(propan-2-yl)-5-(trifluoromethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167173828
5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167173548
8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-5-one
CID 175776881
5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756907
(10S)-8-methyl-12-prop-2-enoyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167172918
(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
1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imidazolidin-2-one
CID 154464385

Frequently Asked Questions

What is the IUPAC name of 1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile (CID 166082615) is 1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile is N#CC1(CN2C(=O)[C@H]3CNCCN3c3ncc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile?
The InChIKey is IIJXRURPKOOOEQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16F3N5O/c17-16(18,19)10-5-11-13(22-6-10)23-4-3-21-7-12(23)14(25)24(11)9-15(8-20)1-2-15/h5-6,12,21H,1-4,7,9H2/t12-/m1/s1.
What are the key properties of 1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile?
1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile has a molecular weight of 351.33 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 166082615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).