2-[(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-tetraen-2-yl]acetonitrile

C25H23F4N3O — CID 86722376

IUPAC2-[(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-tetraen-2-yl]acetonitrile
SMILESN#CC[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C25H23F4N3O/c26-19-4-6-20(7-5-19)32-22-13-16-2-1-3-18-14-24(33,25(27,28)29)9-8-23(18,10-11-30)21(16)12-17(22)15-31-32/h4-7,12-13,15,18,33H,1-3,8-10,14H2/t18-,23+,24-/m1/s1
InChIKeyWPVFZYDHDWWNBL-PUZWTLIVSA-N
MW457.47 g/mol
LogP5.75
Rot. Bonds2

About 2-[(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-tetraen-2-yl]acetonitrile

2-[(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-tetraen-2-yl]acetonitrile (PubChem CID 86722376) has the molecular formula C25H23F4N3O and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-[(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-tetraen-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(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-tetraen-2-yl]acetonitrile
PubChem CID86722376
Molecular FormulaC25H23F4N3O
Molecular Weight457.47 g/mol
Exact Mass457.18
IUPAC Name2-[(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-tetraen-2-yl]acetonitrile
SMILESN#CC[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C25H23F4N3O/c26-19-4-6-20(7-5-19)32-22-13-16-2-1-3-18-14-24(33,25(27,28)29)9-8-23(18,10-11-30)21(16)12-17(22)15-31-32/h4-7,12-13,15,18,33H,1-3,8-10,14H2/t18-,23+,24-/m1/s1
InChIKeyWPVFZYDHDWWNBL-PUZWTLIVSA-N
XLogP5.75
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(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-tetraen-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(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-tetraen-2-yl]acetonitrile?
The IUPAC name of 2-[(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-tetraen-2-yl]acetonitrile (CID 86722376) is 2-[(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-tetraen-2-yl]acetonitrile.
What is the SMILES notation for 2-[(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-tetraen-2-yl]acetonitrile?
The canonical SMILES for 2-[(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-tetraen-2-yl]acetonitrile is N#CC[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.
What is the InChIKey of 2-[(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-tetraen-2-yl]acetonitrile?
The InChIKey is WPVFZYDHDWWNBL-PUZWTLIVSA-N. The full InChI is InChI=1S/C25H23F4N3O/c26-19-4-6-20(7-5-19)32-22-13-16-2-1-3-18-14-24(33,25(27,28)29)9-8-23(18,10-11-30)21(16)12-17(22)15-31-32/h4-7,12-13,15,18,33H,1-3,8-10,14H2/t18-,23+,24-/m1/s1.
What are the key properties of 2-[(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-tetraen-2-yl]acetonitrile?
2-[(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-tetraen-2-yl]acetonitrile has a molecular weight of 457.47 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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-tetraen-2-yl]acetonitrile is sourced from PubChem (CID 86722376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).