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

C25H24F4N2O2 — CID 86722413

IUPAC(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one
SMILESCC[C@@]12CC(=O)[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C25H24F4N2O2/c1-2-23-13-22(32)24(33,25(27,28)29)12-17(23)5-3-4-15-11-21-16(10-20(15)23)14-30-31(21)19-8-6-18(26)7-9-19/h6-11,14,17,33H,2-5,12-13H2,1H3/t17-,23-,24+/m1/s1
InChIKeySWEFROFTEXEYMF-VEYWIMSWSA-N
MW460.47 g/mol
LogP5.42
Rot. Bonds2

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

(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one (PubChem CID 86722413) has the molecular formula C25H24F4N2O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one.

Molecular Properties

Compound Name(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one
PubChem CID86722413
Molecular FormulaC25H24F4N2O2
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one
SMILESCC[C@@]12CC(=O)[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C25H24F4N2O2/c1-2-23-13-22(32)24(33,25(27,28)29)12-17(23)5-3-4-15-11-21-16(10-20(15)23)14-30-31(21)19-8-6-18(26)7-9-19/h6-11,14,17,33H,2-5,12-13H2,1H3/t17-,23-,24+/m1/s1
InChIKeySWEFROFTEXEYMF-VEYWIMSWSA-N
XLogP5.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-Fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid
CID 71452931
1-Cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropan-1-one
CID 24937096
1,1,1-Trifluoro-4-(1-(4-fluorophenyl)-1h-indazol-5-yl)-2,3,3-trimethyl-4-phenylbutan-2-ol
CID 24937098
2-Benzyl-1,1,1-trifluoro-3-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol
CID 57943870
[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol
CID 58980180
N-ethyl-3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzamide
CID 59152120
3-[4-[5-(5-Fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid
CID 59152129
3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]-N-(2-methylpropyl)benzamide
CID 59152141
3-(1-(4-fluorophenyl)-1H-indazol-5-yl)-2-methyl-3-phenylpropanoic acid
CID 59251052
methyl 3-(1-(4-fluorophenyl)-1H-indazol-5-yl)-2,2,5-trimethylhexanoate
CID 59251058
1,1,1-Trifluoro-4-(1-(4-fluorophenyl)-1h-indazol-5-yl)-3,3-dimethyl-4-phenylbutan-2-one
CID 59251064
methyl 3-(1-(4-fluorophenyl)-1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropanoate
CID 59251069

Frequently Asked Questions

What is the IUPAC name of (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one?
The IUPAC name of (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one (CID 86722413) is (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one.
What is the SMILES notation for (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one?
The canonical SMILES for (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one is CC[C@@]12CC(=O)[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.
What is the InChIKey of (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one?
The InChIKey is SWEFROFTEXEYMF-VEYWIMSWSA-N. The full InChI is InChI=1S/C25H24F4N2O2/c1-2-23-13-22(32)24(33,25(27,28)29)12-17(23)5-3-4-15-11-21-16(10-20(15)23)14-30-31(21)19-8-6-18(26)7-9-19/h6-11,14,17,33H,2-5,12-13H2,1H3/t17-,23-,24+/m1/s1.
What are the key properties of (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one?
(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one has a molecular weight of 460.47 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one is sourced from PubChem (CID 86722413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).