14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile

C25H23F4N3O2 — CID 123784859

IUPAC14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile
SMILESN#CC12CCCc3cc4c(cnn4-c4ccc(F)cc4)cc3C1(CO)CCC(O)(C(F)(F)F)C2
InChIInChI=1S/C25H23F4N3O2/c26-18-3-5-19(6-4-18)32-21-11-16-2-1-7-22(14-30)13-24(34,25(27,28)29)9-8-23(22,15-33)20(16)10-17(21)12-31-32/h3-6,10-12,33-34H,1-2,7-9,13,15H2
InChIKeyALVAVXKFPUBXDA-UHFFFAOYSA-N
MW473.47 g/mol
LogP4.72
Rot. Bonds2

About 14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile

14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile (PubChem CID 123784859) has the molecular formula C25H23F4N3O2 and a molecular weight of 473.47 g/mol. Its IUPAC name is 14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile.

Molecular Properties

Compound Name14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile
PubChem CID123784859
Molecular FormulaC25H23F4N3O2
Molecular Weight473.47 g/mol
Exact Mass473.17
IUPAC Name14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile
SMILESN#CC12CCCc3cc4c(cnn4-c4ccc(F)cc4)cc3C1(CO)CCC(O)(C(F)(F)F)C2
InChIInChI=1S/C25H23F4N3O2/c26-18-3-5-19(6-4-18)32-21-11-16-2-1-7-22(14-30)13-24(34,25(27,28)29)9-8-23(22,15-33)20(16)10-17(21)12-31-32/h3-6,10-12,33-34H,1-2,7-9,13,15H2
InChIKeyALVAVXKFPUBXDA-UHFFFAOYSA-N
XLogP4.72
TPSA82.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile?
The IUPAC name of 14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile (CID 123784859) is 14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile.
What is the SMILES notation for 14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile?
The canonical SMILES for 14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile is N#CC12CCCc3cc4c(cnn4-c4ccc(F)cc4)cc3C1(CO)CCC(O)(C(F)(F)F)C2.
What is the InChIKey of 14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile?
The InChIKey is ALVAVXKFPUBXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O2/c26-18-3-5-19(6-4-18)32-21-11-16-2-1-7-22(14-30)13-24(34,25(27,28)29)9-8-23(22,15-33)20(16)10-17(21)12-31-32/h3-6,10-12,33-34H,1-2,7-9,13,15H2.
What are the key properties of 14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile?
14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile has a molecular weight of 473.47 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile is sourced from PubChem (CID 123784859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).