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

C29H29F3N2O2 — CID 90165622

IUPAC(4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
SMILESCc1ccncc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C29H29F3N2O2/c1-19-11-14-33-18-25(19)34-26(35)22-8-10-24-21(15-22)7-9-23-17-28(36,29(30,31)32)13-12-27(23,24)16-20-5-3-2-4-6-20/h2-6,8,10-11,14-15,18,23,36H,7,9,12-13,16-17H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1
InChIKeyPFBJOLPYJDUPPW-KEKPKEOLSA-N
MW494.56 g/mol
LogP6.16
Rot. Bonds4

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

(4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide (PubChem CID 90165622) has the molecular formula C29H29F3N2O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is (4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide.

Molecular Properties

Compound Name(4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
PubChem CID90165622
Molecular FormulaC29H29F3N2O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name(4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
SMILESCc1ccncc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C29H29F3N2O2/c1-19-11-14-33-18-25(19)34-26(35)22-8-10-24-21(15-22)7-9-23-17-28(36,29(30,31)32)13-12-27(23,24)16-20-5-3-2-4-6-20/h2-6,8,10-11,14-15,18,23,36H,7,9,12-13,16-17H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1
InChIKeyPFBJOLPYJDUPPW-KEKPKEOLSA-N
XLogP6.16
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 ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)-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,7R,8aR)-4b-benzyl-7-hydroxy-N-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The IUPAC name of (4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide (CID 90165622) is (4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide.
What is the SMILES notation for (4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The canonical SMILES for (4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide is Cc1ccncc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The InChIKey is PFBJOLPYJDUPPW-KEKPKEOLSA-N. The full InChI is InChI=1S/C29H29F3N2O2/c1-19-11-14-33-18-25(19)34-26(35)22-8-10-24-21(15-22)7-9-23-17-28(36,29(30,31)32)13-12-27(23,24)16-20-5-3-2-4-6-20/h2-6,8,10-11,14-15,18,23,36H,7,9,12-13,16-17H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1.
What are the key properties of (4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
(4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(4-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide is sourced from PubChem (CID 90165622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).