(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide

C30H29F3N2O3 — CID 66549356

IUPAC(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)C(=O)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C30H29F3N2O3/c1-19-25(8-5-15-34-19)35-27(37)21-9-11-24-23(16-21)26(36)12-10-22-18-29(38,30(31,32)33)14-13-28(22,24)17-20-6-3-2-4-7-20/h2-9,11,15-16,22,38H,10,12-14,17-18H2,1H3,(H,35,37)/t22-,28+,29-/m1/s1
InChIKeyQJAJYZKTOZZTIH-MXUAVAHLSA-N
MW522.57 g/mol
LogP6.19
Rot. Bonds4

About (1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide

(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (PubChem CID 66549356) has the molecular formula C30H29F3N2O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is (1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

Compound Name(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
PubChem CID66549356
Molecular FormulaC30H29F3N2O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Name(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)C(=O)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C30H29F3N2O3/c1-19-25(8-5-15-34-19)35-27(37)21-9-11-24-23(16-21)26(36)12-10-22-18-29(38,30(31,32)33)14-13-28(22,24)17-20-6-3-2-4-7-20/h2-9,11,15-16,22,38H,10,12-14,17-18H2,1H3,(H,35,37)/t22-,28+,29-/m1/s1
InChIKeyQJAJYZKTOZZTIH-MXUAVAHLSA-N
XLogP6.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The IUPAC name of (1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (CID 66549356) is (1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.
What is the SMILES notation for (1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The canonical SMILES for (1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is Cc1ncccc1NC(=O)c1ccc2c(c1)C(=O)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The InChIKey is QJAJYZKTOZZTIH-MXUAVAHLSA-N. The full InChI is InChI=1S/C30H29F3N2O3/c1-19-25(8-5-15-34-19)35-27(37)21-9-11-24-23(16-21)26(36)12-10-22-18-29(38,30(31,32)33)14-13-28(22,24)17-20-6-3-2-4-7-20/h2-9,11,15-16,22,38H,10,12-14,17-18H2,1H3,(H,35,37)/t22-,28+,29-/m1/s1.
What are the key properties of (1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 66549356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).