(4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide

C31H33F3N2O2 — CID 67472770

IUPAC(4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(CCC(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C31H33F3N2O2/c1-21-27(8-5-17-35-21)36-28(37)24-10-12-26-23(18-24)9-11-25-20-29(38,14-16-31(32,33)34)13-15-30(25,26)19-22-6-3-2-4-7-22/h2-8,10,12,17-18,25,38H,9,11,13-16,19-20H2,1H3,(H,36,37)/t25-,29+,30+/m1/s1
InChIKeyZITUOTORLGBDOZ-CPESWEKQSA-N
MW522.61 g/mol
LogP6.94
Rot. Bonds6

About (4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide

(4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide (PubChem CID 67472770) has the molecular formula C31H33F3N2O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is (4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide.

Molecular Properties

Compound Name(4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
PubChem CID67472770
Molecular FormulaC31H33F3N2O2
Molecular Weight522.61 g/mol
Exact Mass522.25
IUPAC Name(4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(CCC(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C31H33F3N2O2/c1-21-27(8-5-17-35-21)36-28(37)24-10-12-26-23(18-24)9-11-25-20-29(38,14-16-31(32,33)34)13-15-30(25,26)19-22-6-3-2-4-7-22/h2-8,10,12,17-18,25,38H,9,11,13-16,19-20H2,1H3,(H,36,37)/t25-,29+,30+/m1/s1
InChIKeyZITUOTORLGBDOZ-CPESWEKQSA-N
XLogP6.94
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The IUPAC name of (4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide (CID 67472770) is (4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide.
What is the SMILES notation for (4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The canonical SMILES for (4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide is Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(CCC(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The InChIKey is ZITUOTORLGBDOZ-CPESWEKQSA-N. The full InChI is InChI=1S/C31H33F3N2O2/c1-21-27(8-5-17-35-21)36-28(37)24-10-12-26-23(18-24)9-11-25-20-29(38,14-16-31(32,33)34)13-15-30(25,26)19-22-6-3-2-4-7-22/h2-8,10,12,17-18,25,38H,9,11,13-16,19-20H2,1H3,(H,36,37)/t25-,29+,30+/m1/s1.
What are the key properties of (4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
(4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide is sourced from PubChem (CID 67472770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).