[4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C27H28F4N4O2 — CID 177183069

IUPAC[4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2c(F)cnc3[nH]c4c(c23)CN(C2CC2)CCC4)CC1
InChIInChI=1S/C27H28F4N4O2/c28-21-14-32-25-24(20-15-35(18-5-6-18)11-1-2-22(20)33-25)23(21)16-9-12-34(13-10-16)26(36)17-3-7-19(8-4-17)37-27(29,30)31/h3-4,7-8,14,16,18H,1-2,5-6,9-13,15H2,(H,32,33)
InChIKeyYVPROJIJNRCTQL-UHFFFAOYSA-N
MW516.54 g/mol
LogP5.53
Rot. Bonds4

About [4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

[4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 177183069) has the molecular formula C27H28F4N4O2 and a molecular weight of 516.54 g/mol. Its IUPAC name is [4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID177183069
Molecular FormulaC27H28F4N4O2
Molecular Weight516.54 g/mol
Exact Mass516.21
IUPAC Name[4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2c(F)cnc3[nH]c4c(c23)CN(C2CC2)CCC4)CC1
InChIInChI=1S/C27H28F4N4O2/c28-21-14-32-25-24(20-15-35(18-5-6-18)11-1-2-22(20)33-25)23(21)16-9-12-34(13-10-16)26(36)17-3-7-19(8-4-17)37-27(29,30)31/h3-4,7-8,14,16,18H,1-2,5-6,9-13,15H2,(H,32,33)
InChIKeyYVPROJIJNRCTQL-UHFFFAOYSA-N
XLogP5.53
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 177183069) is [4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2c(F)cnc3[nH]c4c(c23)CN(C2CC2)CCC4)CC1.
What is the InChIKey of [4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is YVPROJIJNRCTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O2/c28-21-14-32-25-24(20-15-35(18-5-6-18)11-1-2-22(20)33-25)23(21)16-9-12-34(13-10-16)26(36)17-3-7-19(8-4-17)37-27(29,30)31/h3-4,7-8,14,16,18H,1-2,5-6,9-13,15H2,(H,32,33).
What are the key properties of [4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 516.54 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 177183069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).