[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

C27H28F4N4O3 — CID 177183005

IUPAC[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
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2c(F)cnc3[nH]c4c(c23)CCN(C2COC2)CC4)CC1
InChIInChI=1S/C27H28F4N4O3/c28-21-13-32-25-24(20-7-11-34(18-14-37-15-18)12-8-22(20)33-25)23(21)16-5-9-35(10-6-16)26(36)17-1-3-19(4-2-17)38-27(29,30)31/h1-4,13,16,18H,5-12,14-15H2,(H,32,33)
InChIKeyPXDDXDMDLXBTMT-UHFFFAOYSA-N
MW532.54 g/mol
LogP4.42
Rot. Bonds4

About [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

[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 (PubChem CID 177183005) has the molecular formula C27H28F4N4O3 and a molecular weight of 532.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID177183005
Molecular FormulaC27H28F4N4O3
Molecular Weight532.54 g/mol
Exact Mass532.21
IUPAC Name[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
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2c(F)cnc3[nH]c4c(c23)CCN(C2COC2)CC4)CC1
InChIInChI=1S/C27H28F4N4O3/c28-21-13-32-25-24(20-7-11-34(18-14-37-15-18)12-8-22(20)33-25)23(21)16-5-9-35(10-6-16)26(36)17-1-3-19(4-2-17)38-27(29,30)31/h1-4,13,16,18H,5-12,14-15H2,(H,32,33)
InChIKeyPXDDXDMDLXBTMT-UHFFFAOYSA-N
XLogP4.42
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [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 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-[(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-[(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-[(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-[(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-fluoroethylamino)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177182721
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
[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
[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
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-hydroxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone
CID 177182958

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2c(F)cnc3[nH]c4c(c23)CCN(C2COC2)CC4)CC1.
What is the InChIKey of [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?
The InChIKey is PXDDXDMDLXBTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O3/c28-21-13-32-25-24(20-7-11-34(18-14-37-15-18)12-8-22(20)33-25)23(21)16-5-9-35(10-6-16)26(36)17-1-3-19(4-2-17)38-27(29,30)31/h1-4,13,16,18H,5-12,14-15H2,(H,32,33).
What are the key properties of [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?
[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 has a molecular weight of 532.54 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 177183005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).