2-[(2R,5S,7S)-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]acetaldehyde

C25H24F4N2O2 — CID 86722380

IUPAC2-[(2R,5S,7S)-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]acetaldehyde
SMILESO=CC[C@]12CC[C@@](O)(C(F)(F)F)C[C@@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C25H24F4N2O2/c26-19-4-6-20(7-5-19)31-22-13-16-2-1-3-18-14-24(33,25(27,28)29)9-8-23(18,10-11-32)21(16)12-17(22)15-30-31/h4-7,11-13,15,18,33H,1-3,8-10,14H2/t18-,23+,24-/m0/s1
InChIKeyVNDJBLBEKLMNDV-GLYQVZKVSA-N
MW460.47 g/mol
LogP5.42
Rot. Bonds3

About 2-[(2R,5S,7S)-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]acetaldehyde

2-[(2R,5S,7S)-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]acetaldehyde (PubChem CID 86722380) has the molecular formula C25H24F4N2O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-[(2R,5S,7S)-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]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,5S,7S)-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]acetaldehyde
PubChem CID86722380
Molecular FormulaC25H24F4N2O2
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name2-[(2R,5S,7S)-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]acetaldehyde
SMILESO=CC[C@]12CC[C@@](O)(C(F)(F)F)C[C@@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C25H24F4N2O2/c26-19-4-6-20(7-5-19)31-22-13-16-2-1-3-18-14-24(33,25(27,28)29)9-8-23(18,10-11-32)21(16)12-17(22)15-30-31/h4-7,11-13,15,18,33H,1-3,8-10,14H2/t18-,23+,24-/m0/s1
InChIKeyVNDJBLBEKLMNDV-GLYQVZKVSA-N
XLogP5.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,7S)-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]acetaldehyde?
The IUPAC name of 2-[(2R,5S,7S)-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]acetaldehyde (CID 86722380) is 2-[(2R,5S,7S)-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]acetaldehyde.
What is the SMILES notation for 2-[(2R,5S,7S)-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]acetaldehyde?
The canonical SMILES for 2-[(2R,5S,7S)-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]acetaldehyde is O=CC[C@]12CC[C@@](O)(C(F)(F)F)C[C@@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.
What is the InChIKey of 2-[(2R,5S,7S)-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]acetaldehyde?
The InChIKey is VNDJBLBEKLMNDV-GLYQVZKVSA-N. The full InChI is InChI=1S/C25H24F4N2O2/c26-19-4-6-20(7-5-19)31-22-13-16-2-1-3-18-14-24(33,25(27,28)29)9-8-23(18,10-11-32)21(16)12-17(22)15-30-31/h4-7,11-13,15,18,33H,1-3,8-10,14H2/t18-,23+,24-/m0/s1.
What are the key properties of 2-[(2R,5S,7S)-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]acetaldehyde?
2-[(2R,5S,7S)-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]acetaldehyde has a molecular weight of 460.47 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S,7S)-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]acetaldehyde is sourced from PubChem (CID 86722380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).