4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one

C24H22F4N4O3 — CID 177182745

IUPAC4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one
SMILESO=C1CCCc2[nH]c3ncc(F)c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3c2N1
InChIInChI=1S/C24H22F4N4O3/c25-16-12-29-22-20(21-17(30-22)2-1-3-18(33)31-21)19(16)13-8-10-32(11-9-13)23(34)14-4-6-15(7-5-14)35-24(26,27)28/h4-7,12-13H,1-3,8-11H2,(H,29,30)(H,31,33)
InChIKeyCIIMCCZJVNUSCO-UHFFFAOYSA-N
MW490.46 g/mol
LogP4.90
Rot. Bonds3

About 4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one

4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one (PubChem CID 177182745) has the molecular formula C24H22F4N4O3 and a molecular weight of 490.46 g/mol. Its IUPAC name is 4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one.

Molecular Properties

Compound Name4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one
PubChem CID177182745
Molecular FormulaC24H22F4N4O3
Molecular Weight490.46 g/mol
Exact Mass490.16
IUPAC Name4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one
SMILESO=C1CCCc2[nH]c3ncc(F)c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3c2N1
InChIInChI=1S/C24H22F4N4O3/c25-16-12-29-22-20(21-17(30-22)2-1-3-18(33)31-21)19(16)13-8-10-32(11-9-13)23(34)14-4-6-15(7-5-14)35-24(26,27)28/h4-7,12-13H,1-3,8-11H2,(H,29,30)(H,31,33)
InChIKeyCIIMCCZJVNUSCO-UHFFFAOYSA-N
XLogP4.90
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one with MolForge

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Related Compounds

[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
[4-[(13R)-4-fluoro-13-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177182712
[4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177182942
[4-[(6S)-6-(cyclopropylamino)-3-fluoro-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177183200
[4-[(2R,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177183127
[4-[4-fluoro-12-(oxetan-3-yl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177183005
[4-[(6S)-3-fluoro-6-(2-fluoroethylamino)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177182721
[4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177183018
[4-[(1R,12S)-7-fluoro-3,5-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177182750
[4-[(1R,12R)-7-fluoro-3,5-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177182744
[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 162749049
[2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone
CID 177182876

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one?
The IUPAC name of 4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one (CID 177182745) is 4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one.
What is the SMILES notation for 4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one?
The canonical SMILES for 4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one is O=C1CCCc2[nH]c3ncc(F)c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3c2N1.
What is the InChIKey of 4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one?
The InChIKey is CIIMCCZJVNUSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O3/c25-16-12-29-22-20(21-17(30-22)2-1-3-18(33)31-21)19(16)13-8-10-32(11-9-13)23(34)14-4-6-15(7-5-14)35-24(26,27)28/h4-7,12-13H,1-3,8-11H2,(H,29,30)(H,31,33).
What are the key properties of 4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one?
4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one has a molecular weight of 490.46 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one is sourced from PubChem (CID 177182745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).