imidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone

C20H16F3N5O — CID 121350557

IUPACimidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone
SMILESO=C(N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2)n1ccnc1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)14-3-1-2-13(10-14)16-4-5-17-18(25-16)28(15-6-8-26(17)11-15)19(29)27-9-7-24-12-27/h1-5,7,9-10,12,15H,6,8,11H2/t15-/m0/s1
InChIKeyQNQFPASGJXFVHG-HNNXBMFYSA-N
MW399.38 g/mol
LogP4.03
Rot. Bonds1

About imidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone

imidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone (PubChem CID 121350557) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is imidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone.

Molecular Properties

Compound Nameimidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone
PubChem CID121350557
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Nameimidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone
SMILESO=C(N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2)n1ccnc1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)14-3-1-2-13(10-14)16-4-5-17-18(25-16)28(15-6-8-26(17)11-15)19(29)27-9-7-24-12-27/h1-5,7,9-10,12,15H,6,8,11H2/t15-/m0/s1
InChIKeyQNQFPASGJXFVHG-HNNXBMFYSA-N
XLogP4.03
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 142729867
(9S)-N-phenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968965
(9S)-N-[4-(1,2,4-triazol-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969378
5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 145083631
(9S)-N-(2-tert-butylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969016
(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968995
(9S)-N-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969005
(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968980
(9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 86292811
(9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969399
(9S)-N-(3-fluoro-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 158190852
(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107016

Frequently Asked Questions

What is the IUPAC name of imidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone?
The IUPAC name of imidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone (CID 121350557) is imidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone.
What is the SMILES notation for imidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone?
The canonical SMILES for imidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone is O=C(N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2)n1ccnc1.
What is the InChIKey of imidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone?
The InChIKey is QNQFPASGJXFVHG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c21-20(22,23)14-3-1-2-13(10-14)16-4-5-17-18(25-16)28(15-6-8-26(17)11-15)19(29)27-9-7-24-12-27/h1-5,7,9-10,12,15H,6,8,11H2/t15-/m0/s1.
What are the key properties of imidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone?
imidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone has a molecular weight of 399.38 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone is sourced from PubChem (CID 121350557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).