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

C49H44F8N6O2 — CID 159613964

IUPAC(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile;(2S,5R,7R)-14-(4-fluorophenyl)-5-methoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile
SMILESCO[C@]1(C(F)(F)F)CC[C@@]2(C#N)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1.N#C[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C25H23F4N3O.C24H21F4N3O/c1-33-24(25(27,28)29)10-9-23(15-30)18(13-24)4-2-3-16-12-22-17(11-21(16)23)14-31-32(22)20-7-5-19(26)6-8-20;25-18-4-6-19(7-5-18)31-21-11-15-2-1-3-17-12-23(32,24(26,27)28)9-8-22(17,14-29)20(15)10-16(21)13-30-31/h5-8,11-12,14,18H,2-4,9-10,13H2,1H3;4-7,10-11,13,17,32H,1-3,8-9,12H2/t18-,23+,24-;17-,22+,23-/m11/s1
InChIKeyMNAYSYFXHJIZFZ-RWWPZBDRSA-N
MW900.92 g/mol
LogP11.37
Rot. Bonds3

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

(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile;(2S,5R,7R)-14-(4-fluorophenyl)-5-methoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile (PubChem CID 159613964) has the molecular formula C49H44F8N6O2 and a molecular weight of 900.92 g/mol. Its IUPAC name is (2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile;(2S,5R,7R)-14-(4-fluorophenyl)-5-methoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile;(2S,5R,7R)-14-(4-fluorophenyl)-5-methoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile
PubChem CID159613964
Molecular FormulaC49H44F8N6O2
Molecular Weight900.92 g/mol
Exact Mass900.34
IUPAC Name(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile;(2S,5R,7R)-14-(4-fluorophenyl)-5-methoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile
SMILESCO[C@]1(C(F)(F)F)CC[C@@]2(C#N)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1.N#C[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C25H23F4N3O.C24H21F4N3O/c1-33-24(25(27,28)29)10-9-23(15-30)18(13-24)4-2-3-16-12-22-17(11-21(16)23)14-31-32(22)20-7-5-19(26)6-8-20;25-18-4-6-19(7-5-18)31-21-11-15-2-1-3-17-12-23(32,24(26,27)28)9-8-22(17,14-29)20(15)10-16(21)13-30-31/h5-8,11-12,14,18H,2-4,9-10,13H2,1H3;4-7,10-11,13,17,32H,1-3,8-9,12H2/t18-,23+,24-;17-,22+,23-/m11/s1
InChIKeyMNAYSYFXHJIZFZ-RWWPZBDRSA-N
XLogP11.37
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.92
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile;(2S,5R,7R)-14-(4-fluorophenyl)-5-methoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile?
The IUPAC name of (2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile;(2S,5R,7R)-14-(4-fluorophenyl)-5-methoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile (CID 159613964) is (2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile;(2S,5R,7R)-14-(4-fluorophenyl)-5-methoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile.
What is the SMILES notation for (2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile;(2S,5R,7R)-14-(4-fluorophenyl)-5-methoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile?
The canonical SMILES for (2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile;(2S,5R,7R)-14-(4-fluorophenyl)-5-methoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile is CO[C@]1(C(F)(F)F)CC[C@@]2(C#N)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1.N#C[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.
What is the InChIKey of (2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile;(2S,5R,7R)-14-(4-fluorophenyl)-5-methoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile?
The InChIKey is MNAYSYFXHJIZFZ-RWWPZBDRSA-N. The full InChI is InChI=1S/C25H23F4N3O.C24H21F4N3O/c1-33-24(25(27,28)29)10-9-23(15-30)18(13-24)4-2-3-16-12-22-17(11-21(16)23)14-31-32(22)20-7-5-19(26)6-8-20;25-18-4-6-19(7-5-18)31-21-11-15-2-1-3-17-12-23(32,24(26,27)28)9-8-22(17,14-29)20(15)10-16(21)13-30-31/h5-8,11-12,14,18H,2-4,9-10,13H2,1H3;4-7,10-11,13,17,32H,1-3,8-9,12H2/t18-,23+,24-;17-,22+,23-/m11/s1.
What are the key properties of (2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile;(2S,5R,7R)-14-(4-fluorophenyl)-5-methoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile?
(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile;(2S,5R,7R)-14-(4-fluorophenyl)-5-methoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile has a molecular weight of 900.92 g/mol, XLogP of 11.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile;(2S,5R,7R)-14-(4-fluorophenyl)-5-methoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile is sourced from PubChem (CID 159613964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).