(2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

C31H34F3NO2 — CID 68581405

IUPAC(2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCc1ncccc1COc1ccc2c(c1)CC[C@@H]1C[C@@](O)(CCC(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C31H34F3NO2/c1-22-25(8-5-17-35-22)21-37-27-11-12-28-24(18-27)9-10-26-20-29(36,14-16-31(32,33)34)13-15-30(26,28)19-23-6-3-2-4-7-23/h2-8,11-12,17-18,26,36H,9-10,13-16,19-21H2,1H3/t26-,29+,30+/m1/s1
InChIKeyLRKSCAGVFNKQGN-POLDFPFKSA-N
MW509.61 g/mol
LogP7.27
Rot. Bonds7

About (2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

(2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 68581405) has the molecular formula C31H34F3NO2 and a molecular weight of 509.61 g/mol. Its IUPAC name is (2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID68581405
Molecular FormulaC31H34F3NO2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name(2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCc1ncccc1COc1ccc2c(c1)CC[C@@H]1C[C@@](O)(CCC(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C31H34F3NO2/c1-22-25(8-5-17-35-22)21-37-27-11-12-28-24(18-27)9-10-26-20-29(36,14-16-31(32,33)34)13-15-30(26,28)19-23-6-3-2-4-7-23/h2-8,11-12,17-18,26,36H,9-10,13-16,19-21H2,1H3/t26-,29+,30+/m1/s1
InChIKeyLRKSCAGVFNKQGN-POLDFPFKSA-N
XLogP7.27
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 68581405) is (2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is Cc1ncccc1COc1ccc2c(c1)CC[C@@H]1C[C@@](O)(CCC(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is LRKSCAGVFNKQGN-POLDFPFKSA-N. The full InChI is InChI=1S/C31H34F3NO2/c1-22-25(8-5-17-35-22)21-37-27-11-12-28-24(18-27)9-10-26-20-29(36,14-16-31(32,33)34)13-15-30(26,28)19-23-6-3-2-4-7-23/h2-8,11-12,17-18,26,36H,9-10,13-16,19-21H2,1H3/t26-,29+,30+/m1/s1.
What are the key properties of (2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 509.61 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 68581405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).