4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol

C25H29F3N6O — CID 176633003

IUPAC4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol
SMILESCc1nc2n3c(c(C4(O)CCN(C)CC4)cc-2/c(=N/C(C)c2cccc(C(F)F)c2F)n1)NCC3
InChIInChI=1S/C25H29F3N6O/c1-14(16-5-4-6-17(20(16)26)21(27)28)30-22-18-13-19(25(35)7-10-33(3)11-8-25)24-29-9-12-34(24)23(18)32-15(2)31-22/h4-6,13-14,21,29,35H,7-12H2,1-3H3/b30-22-
InChIKeyXOWZKNYBCWVDQK-SWKFRHMKSA-N
MW486.54 g/mol
LogP3.77
Rot. Bonds4

About 4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol

4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol (PubChem CID 176633003) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol.

Molecular Properties

Compound Name4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol
PubChem CID176633003
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol
SMILESCc1nc2n3c(c(C4(O)CCN(C)CC4)cc-2/c(=N/C(C)c2cccc(C(F)F)c2F)n1)NCC3
InChIInChI=1S/C25H29F3N6O/c1-14(16-5-4-6-17(20(16)26)21(27)28)30-22-18-13-19(25(35)7-10-33(3)11-8-25)24-29-9-12-34(24)23(18)32-15(2)31-22/h4-6,13-14,21,29,35H,7-12H2,1-3H3/b30-22-
InChIKeyXOWZKNYBCWVDQK-SWKFRHMKSA-N
XLogP3.77
TPSA78.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol with MolForge

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Related Compounds

1-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-4-methylpiperidin-4-ol
CID 176632972
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine
CID 176633028
5-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-propan-2-ylpyridin-2-one
CID 176633063
3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile
CID 176632974
5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 176632947
5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-4,4,12-trimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 176632969
5-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-4-methyl-1,3,5,11-tetrazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,7,9-tetraen-9-yl]-1-methylpyridin-2-one
CID 176632922
6-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1,2-dimethylpyrido[3,4-d]pyrimidin-4-imine
CID 174240668
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(2-fluoroacetyl)-4-hydroxypiperidin-4-yl]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 162383613
N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide
CID 171566486
1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-hydroxypiperidin-1-yl]ethanone
CID 176827348
1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 174240705

Frequently Asked Questions

What is the IUPAC name of 4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol?
The IUPAC name of 4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol (CID 176633003) is 4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol.
What is the SMILES notation for 4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol?
The canonical SMILES for 4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol is Cc1nc2n3c(c(C4(O)CCN(C)CC4)cc-2/c(=N/C(C)c2cccc(C(F)F)c2F)n1)NCC3.
What is the InChIKey of 4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol?
The InChIKey is XOWZKNYBCWVDQK-SWKFRHMKSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-14(16-5-4-6-17(20(16)26)21(27)28)30-22-18-13-19(25(35)7-10-33(3)11-8-25)24-29-9-12-34(24)23(18)32-15(2)31-22/h4-6,13-14,21,29,35H,7-12H2,1-3H3/b30-22-.
What are the key properties of 4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol?
4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol has a molecular weight of 486.54 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol is sourced from PubChem (CID 176633003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).