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

C29H30F3NO2 — CID 68581083

IUPAC(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCc1ncccc1COc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C29H30F3NO2/c1-20-23(8-5-15-33-20)19-35-25-11-12-26-22(16-25)9-10-24-18-28(34,29(30,31)32)14-13-27(24,26)17-21-6-3-2-4-7-21/h2-8,11-12,15-16,24,34H,9-10,13-14,17-19H2,1H3/t24-,27+,28-/m1/s1
InChIKeyUVWYNAXPQSBMAW-FQLPYIGMSA-N
MW481.56 g/mol
LogP6.49
Rot. Bonds5

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

(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 68581083) has the molecular formula C29H30F3NO2 and a molecular weight of 481.56 g/mol. Its IUPAC name is (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID68581083
Molecular FormulaC29H30F3NO2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCc1ncccc1COc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C29H30F3NO2/c1-20-23(8-5-15-33-20)19-35-25-11-12-26-22(16-25)9-10-24-18-28(34,29(30,31)32)14-13-27(24,26)17-21-6-3-2-4-7-21/h2-8,11-12,15-16,24,34H,9-10,13-14,17-19H2,1H3/t24-,27+,28-/m1/s1
InChIKeyUVWYNAXPQSBMAW-FQLPYIGMSA-N
XLogP6.49
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 68581083) is (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is Cc1ncccc1COc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is UVWYNAXPQSBMAW-FQLPYIGMSA-N. The full InChI is InChI=1S/C29H30F3NO2/c1-20-23(8-5-15-33-20)19-35-25-11-12-26-22(16-25)9-10-24-18-28(34,29(30,31)32)14-13-27(24,26)17-21-6-3-2-4-7-21/h2-8,11-12,15-16,24,34H,9-10,13-14,17-19H2,1H3/t24-,27+,28-/m1/s1.
What are the key properties of (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 481.56 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 68581083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).