(4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide

C29H27F3N2O3 — CID 66550781

IUPAC(4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)C(=O)C[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C29H27F3N2O3/c1-18-24(8-5-13-33-18)34-26(36)20-9-10-23-22(14-20)25(35)15-21-17-28(37,29(30,31)32)12-11-27(21,23)16-19-6-3-2-4-7-19/h2-10,13-14,21,37H,11-12,15-17H2,1H3,(H,34,36)/t21-,27-,28?/m0/s1
InChIKeyMLZLXEBPLLEJSK-NTSPKJRMSA-N
MW508.54 g/mol
LogP5.80
Rot. Bonds4

About (4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide

(4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide (PubChem CID 66550781) has the molecular formula C29H27F3N2O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is (4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide.

Molecular Properties

Compound Name(4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide
PubChem CID66550781
Molecular FormulaC29H27F3N2O3
Molecular Weight508.54 g/mol
Exact Mass508.20
IUPAC Name(4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)C(=O)C[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C29H27F3N2O3/c1-18-24(8-5-13-33-18)34-26(36)20-9-10-23-22(14-20)25(35)15-21-17-28(37,29(30,31)32)12-11-27(21,23)16-19-6-3-2-4-7-19/h2-10,13-14,21,37H,11-12,15-17H2,1H3,(H,34,36)/t21-,27-,28?/m0/s1
InChIKeyMLZLXEBPLLEJSK-NTSPKJRMSA-N
XLogP5.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide?
The IUPAC name of (4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide (CID 66550781) is (4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide.
What is the SMILES notation for (4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide?
The canonical SMILES for (4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide is Cc1ncccc1NC(=O)c1ccc2c(c1)C(=O)C[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide?
The InChIKey is MLZLXEBPLLEJSK-NTSPKJRMSA-N. The full InChI is InChI=1S/C29H27F3N2O3/c1-18-24(8-5-13-33-18)34-26(36)20-9-10-23-22(14-20)25(35)15-21-17-28(37,29(30,31)32)12-11-27(21,23)16-19-6-3-2-4-7-19/h2-10,13-14,21,37H,11-12,15-17H2,1H3,(H,34,36)/t21-,27-,28?/m0/s1.
What are the key properties of (4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide?
(4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide has a molecular weight of 508.54 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide is sourced from PubChem (CID 66550781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).