(4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide

C29H29F3N2O2 — CID 66975172

IUPAC(4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide
SMILESCc1ncccc1NC(=O)c1cc2c(c(Cc3ccccc3)c1)[C@@H]1CC[C@](O)(C(F)(F)F)CC1CC2
InChIInChI=1S/C29H29F3N2O2/c1-18-25(8-5-13-33-18)34-27(35)23-15-20-9-10-21-17-28(36,29(30,31)32)12-11-24(21)26(20)22(16-23)14-19-6-3-2-4-7-19/h2-8,13,15-16,21,24,36H,9-12,14,17H2,1H3,(H,34,35)/t21?,24-,28-/m1/s1
InChIKeyPRWJTDGGNFNHRA-UOOTYMSZSA-N
MW494.56 g/mol
LogP6.36
Rot. Bonds4

About (4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide

(4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide (PubChem CID 66975172) has the molecular formula C29H29F3N2O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is (4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide.

Molecular Properties

Compound Name(4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide
PubChem CID66975172
Molecular FormulaC29H29F3N2O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name(4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide
SMILESCc1ncccc1NC(=O)c1cc2c(c(Cc3ccccc3)c1)[C@@H]1CC[C@](O)(C(F)(F)F)CC1CC2
InChIInChI=1S/C29H29F3N2O2/c1-18-25(8-5-13-33-18)34-27(35)23-15-20-9-10-21-17-28(36,29(30,31)32)12-11-24(21)26(20)22(16-23)14-19-6-3-2-4-7-19/h2-8,13,15-16,21,24,36H,9-12,14,17H2,1H3,(H,34,35)/t21?,24-,28-/m1/s1
InChIKeyPRWJTDGGNFNHRA-UOOTYMSZSA-N
XLogP6.36
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide?
The IUPAC name of (4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide (CID 66975172) is (4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide.
What is the SMILES notation for (4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide?
The canonical SMILES for (4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide is Cc1ncccc1NC(=O)c1cc2c(c(Cc3ccccc3)c1)[C@@H]1CC[C@](O)(C(F)(F)F)CC1CC2.
What is the InChIKey of (4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide?
The InChIKey is PRWJTDGGNFNHRA-UOOTYMSZSA-N. The full InChI is InChI=1S/C29H29F3N2O2/c1-18-25(8-5-13-33-18)34-27(35)23-15-20-9-10-21-17-28(36,29(30,31)32)12-11-24(21)26(20)22(16-23)14-19-6-3-2-4-7-19/h2-8,13,15-16,21,24,36H,9-12,14,17H2,1H3,(H,34,35)/t21?,24-,28-/m1/s1.
What are the key properties of (4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide?
(4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide is sourced from PubChem (CID 66975172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).