1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea

C17H11F3N6O — CID 11632139

IUPAC1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ncnc2nn3ccccc3c12
InChIInChI=1S/C17H11F3N6O/c18-17(19,20)10-4-3-5-11(8-10)23-16(27)24-14-13-12-6-1-2-7-26(12)25-15(13)22-9-21-14/h1-9H,(H2,21,22,23,24,25,27)
InChIKeyBQWBZBFRJHWSEA-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.94
Rot. Bonds2

About 1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 11632139) has the molecular formula C17H11F3N6O and a molecular weight of 372.31 g/mol. Its IUPAC name is 1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID11632139
Molecular FormulaC17H11F3N6O
Molecular Weight372.31 g/mol
Exact Mass372.09
IUPAC Name1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ncnc2nn3ccccc3c12
InChIInChI=1S/C17H11F3N6O/c18-17(19,20)10-4-3-5-11(8-10)23-16(27)24-14-13-12-6-1-2-7-26(12)25-15(13)22-9-21-14/h1-9H,(H2,21,22,23,24,25,27)
InChIKeyBQWBZBFRJHWSEA-UHFFFAOYSA-N
XLogP3.94
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

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Decoglurant
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4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
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Nelociguat
CID 11690019
Unc569
CID 53355503
1-[4-({4-[(5-cyclopentyl-1H-pyrazol-3-yl)imino]-1,4-dihydropyrimidin-2-yl}amino)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 77232197
Pyrazolo[1,5-b]pyridazine deriv. 35
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Pyrazolo[1,5-b]pyridazine deriv. 37
CID 6539379
1-[3-(2-Methylpyridin-4-Yl)-1~{h}-Pyrazolo[4,3-C]pyridin-6-Yl]-3-(Phenylmethyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 11632139) is 1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncnc2nn3ccccc3c12.
What is the InChIKey of 1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is BQWBZBFRJHWSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6O/c18-17(19,20)10-4-3-5-11(8-10)23-16(27)24-14-13-12-6-1-2-7-26(12)25-15(13)22-9-21-14/h1-9H,(H2,21,22,23,24,25,27).
What are the key properties of 1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 372.31 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11632139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).