(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

C24H21F4N3O — CID 86722362

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
SMILESN#C[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C24H21F4N3O/c25-18-4-6-19(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/h4-7,10-11,13,17,32H,1-3,8-9,12H2/t17-,22+,23-/m1/s1
InChIKeyDYWMUCHTVGBCAK-MQNAVGNWSA-N
MW443.44 g/mol
LogP5.36
Rot. Bonds1

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-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbonitrile (PubChem CID 86722362) has the molecular formula C24H21F4N3O and a molecular weight of 443.44 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.

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
PubChem CID86722362
Molecular FormulaC24H21F4N3O
Molecular Weight443.44 g/mol
Exact Mass443.16
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
SMILESN#C[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C24H21F4N3O/c25-18-4-6-19(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/h4-7,10-11,13,17,32H,1-3,8-9,12H2/t17-,22+,23-/m1/s1
InChIKeyDYWMUCHTVGBCAK-MQNAVGNWSA-N
XLogP5.36
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.44
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 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?
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 (CID 86722362) 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.
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?
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 is 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?
The InChIKey is DYWMUCHTVGBCAK-MQNAVGNWSA-N. The full InChI is InChI=1S/C24H21F4N3O/c25-18-4-6-19(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/h4-7,10-11,13,17,32H,1-3,8-9,12H2/t17-,22+,23-/m1/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-hydroxy-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 443.44 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 86722362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).