(2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol

C25H24F4N2O — CID 86722388

IUPAC(2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol
SMILESCC[C@]12CC[C@](O)(C(F)(F)F)C[C@H]1CC=Cc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C25H24F4N2O/c1-2-23-10-11-24(32,25(27,28)29)14-18(23)5-3-4-16-13-22-17(12-21(16)23)15-30-31(22)20-8-6-19(26)7-9-20/h3-4,6-9,12-13,15,18,32H,2,5,10-11,14H2,1H3/t18-,23+,24-/m1/s1
InChIKeyHDVKLLDVGKHZDS-PUZWTLIVSA-N
MW444.47 g/mol
LogP6.32
Rot. Bonds2

About (2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol

(2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol (PubChem CID 86722388) has the molecular formula C25H24F4N2O and a molecular weight of 444.47 g/mol. Its IUPAC name is (2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol.

Molecular Properties

Compound Name(2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol
PubChem CID86722388
Molecular FormulaC25H24F4N2O
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC Name(2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol
SMILESCC[C@]12CC[C@](O)(C(F)(F)F)C[C@H]1CC=Cc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C25H24F4N2O/c1-2-23-10-11-24(32,25(27,28)29)14-18(23)5-3-4-16-13-22-17(12-21(16)23)15-30-31(22)20-8-6-19(26)7-9-20/h3-4,6-9,12-13,15,18,32H,2,5,10-11,14H2,1H3/t18-,23+,24-/m1/s1
InChIKeyHDVKLLDVGKHZDS-PUZWTLIVSA-N
XLogP6.32
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol?
The IUPAC name of (2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol (CID 86722388) is (2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol.
What is the SMILES notation for (2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol?
The canonical SMILES for (2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol is CC[C@]12CC[C@](O)(C(F)(F)F)C[C@H]1CC=Cc1cc3c(cnn3-c3ccc(F)cc3)cc12.
What is the InChIKey of (2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol?
The InChIKey is HDVKLLDVGKHZDS-PUZWTLIVSA-N. The full InChI is InChI=1S/C25H24F4N2O/c1-2-23-10-11-24(32,25(27,28)29)14-18(23)5-3-4-16-13-22-17(12-21(16)23)15-30-31(22)20-8-6-19(26)7-9-20/h3-4,6-9,12-13,15,18,32H,2,5,10-11,14H2,1H3/t18-,23+,24-/m1/s1.
What are the key properties of (2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol?
(2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol has a molecular weight of 444.47 g/mol, XLogP of 6.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),9,12,15,17-pentaen-5-ol is sourced from PubChem (CID 86722388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).