(2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol

C29H27F4N3O — CID 74221505

IUPAC(2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
SMILESO[C@@]1(C(F)(F)F)CC[C@@]2(Cc3ccccn3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@H]2C1
InChIInChI=1S/C29H27F4N3O/c30-22-7-9-24(10-8-22)36-26-15-19-4-3-5-21-16-28(37,29(31,32)33)12-11-27(21,17-23-6-1-2-13-34-23)25(19)14-20(26)18-35-36/h1-2,6-10,13-15,18,21,37H,3-5,11-12,16-17H2/t21-,27-,28-/m0/s1
InChIKeyKKRGSWRLKSPSHX-NUKCWJJBSA-N
MW509.55 g/mol
LogP6.47
Rot. Bonds3

About (2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol

(2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (PubChem CID 74221505) has the molecular formula C29H27F4N3O and a molecular weight of 509.55 g/mol. Its IUPAC name is (2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol.

Molecular Properties

Compound Name(2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
PubChem CID74221505
Molecular FormulaC29H27F4N3O
Molecular Weight509.55 g/mol
Exact Mass509.21
IUPAC Name(2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
SMILESO[C@@]1(C(F)(F)F)CC[C@@]2(Cc3ccccn3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@H]2C1
InChIInChI=1S/C29H27F4N3O/c30-22-7-9-24(10-8-22)36-26-15-19-4-3-5-21-16-28(37,29(31,32)33)12-11-27(21,17-23-6-1-2-13-34-23)25(19)14-20(26)18-35-36/h1-2,6-10,13-15,18,21,37H,3-5,11-12,16-17H2/t21-,27-,28-/m0/s1
InChIKeyKKRGSWRLKSPSHX-NUKCWJJBSA-N
XLogP6.47
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The IUPAC name of (2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (CID 74221505) is (2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol.
What is the SMILES notation for (2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The canonical SMILES for (2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is O[C@@]1(C(F)(F)F)CC[C@@]2(Cc3ccccn3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@H]2C1.
What is the InChIKey of (2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The InChIKey is KKRGSWRLKSPSHX-NUKCWJJBSA-N. The full InChI is InChI=1S/C29H27F4N3O/c30-22-7-9-24(10-8-22)36-26-15-19-4-3-5-21-16-28(37,29(31,32)33)12-11-27(21,17-23-6-1-2-13-34-23)25(19)14-20(26)18-35-36/h1-2,6-10,13-15,18,21,37H,3-5,11-12,16-17H2/t21-,27-,28-/m0/s1.
What are the key properties of (2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
(2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol has a molecular weight of 509.55 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7S)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is sourced from PubChem (CID 74221505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).