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

C25H29F3N6O — CID 176632972

IUPAC1-[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
SMILESCc1nc2n3c(c(N4CCC(C)(O)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(33-10-7-25(3,35)8-11-33)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-
InChIKeyHWIOAALUVRNYIS-SWKFRHMKSA-N
MW486.54 g/mol
LogP4.21
Rot. Bonds4

About 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

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 (PubChem CID 176632972) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID176632972
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name1-[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
SMILESCc1nc2n3c(c(N4CCC(C)(O)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(33-10-7-25(3,35)8-11-33)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-
InChIKeyHWIOAALUVRNYIS-SWKFRHMKSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2n3c(c(N4CCC(C)(O)CC4)cc-2/c(=N/C(C)c2cccc(C(F)F)c2F)n1)NCC3.
What is the InChIKey of 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?
The InChIKey is HWIOAALUVRNYIS-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(33-10-7-25(3,35)8-11-33)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 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?
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 has a molecular weight of 486.54 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176632972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).