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

C32H35F3N2O2 — CID 11444034

IUPAC(4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-[(2-methyl-3-pyridinyl)methyl]-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
SMILESCc1ncccc1CNC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(CCC(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C32H35F3N2O2/c1-22-26(8-5-17-36-22)21-37-29(38)25-10-12-28-24(18-25)9-11-27-20-30(39,14-16-32(33,34)35)13-15-31(27,28)19-23-6-3-2-4-7-23/h2-8,10,12,17-18,27,39H,9,11,13-16,19-21H2,1H3,(H,37,38)/t27-,30+,31+/m1/s1
InChIKeyKCAXPRFNWUOBNC-RDAHNBDFSA-N
MW536.64 g/mol
LogP6.62
Rot. Bonds7

About (4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-[(2-methyl-3-pyridinyl)methyl]-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)methyl]-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide (PubChem CID 11444034) has the molecular formula C32H35F3N2O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is (4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-[(2-methyl-3-pyridinyl)methyl]-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)methyl]-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
PubChem CID11444034
Molecular FormulaC32H35F3N2O2
Molecular Weight536.64 g/mol
Exact Mass536.27
IUPAC Name(4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-[(2-methyl-3-pyridinyl)methyl]-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
SMILESCc1ncccc1CNC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(CCC(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C32H35F3N2O2/c1-22-26(8-5-17-36-22)21-37-29(38)25-10-12-28-24(18-25)9-11-27-20-30(39,14-16-32(33,34)35)13-15-31(27,28)19-23-6-3-2-4-7-23/h2-8,10,12,17-18,27,39H,9,11,13-16,19-21H2,1H3,(H,37,38)/t27-,30+,31+/m1/s1
InChIKeyKCAXPRFNWUOBNC-RDAHNBDFSA-N
XLogP6.62
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-[(2-methyl-3-pyridinyl)methyl]-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)methyl]-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)methyl]-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide (CID 11444034) is (4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-[(2-methyl-3-pyridinyl)methyl]-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)methyl]-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)methyl]-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide is Cc1ncccc1CNC(=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)methyl]-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The InChIKey is KCAXPRFNWUOBNC-RDAHNBDFSA-N. The full InChI is InChI=1S/C32H35F3N2O2/c1-22-26(8-5-17-36-22)21-37-29(38)25-10-12-28-24(18-25)9-11-27-20-30(39,14-16-32(33,34)35)13-15-31(27,28)19-23-6-3-2-4-7-23/h2-8,10,12,17-18,27,39H,9,11,13-16,19-21H2,1H3,(H,37,38)/t27-,30+,31+/m1/s1.
What are the key properties of (4bS,7S,8aR)-4b-benzyl-7-hydroxy-N-[(2-methyl-3-pyridinyl)methyl]-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)methyl]-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide has a molecular weight of 536.64 g/mol, XLogP of 6.62, 7 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)methyl]-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide is sourced from PubChem (CID 11444034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).