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

C29H30F2N2O2 — CID 90165578

IUPAC(4bS,7R,8aR)-4b-benzyl-7-(difluoromethyl)-7-hydroxy-N-(2-methyl-3-pyridinyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C29H30F2N2O2/c1-19-25(8-5-15-32-19)33-26(34)22-10-12-24-21(16-22)9-11-23-18-29(35,27(30)31)14-13-28(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,27,35H,9,11,13-14,17-18H2,1H3,(H,33,34)/t23-,28+,29-/m1/s1
InChIKeyRCRRMTBHOFTNFS-LDVROUIZSA-N
MW476.57 g/mol
LogP5.87
Rot. Bonds5

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

(4bS,7R,8aR)-4b-benzyl-7-(difluoromethyl)-7-hydroxy-N-(2-methyl-3-pyridinyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide (PubChem CID 90165578) has the molecular formula C29H30F2N2O2 and a molecular weight of 476.57 g/mol. Its IUPAC name is (4bS,7R,8aR)-4b-benzyl-7-(difluoromethyl)-7-hydroxy-N-(2-methyl-3-pyridinyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide.

Molecular Properties

Compound Name(4bS,7R,8aR)-4b-benzyl-7-(difluoromethyl)-7-hydroxy-N-(2-methyl-3-pyridinyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
PubChem CID90165578
Molecular FormulaC29H30F2N2O2
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(4bS,7R,8aR)-4b-benzyl-7-(difluoromethyl)-7-hydroxy-N-(2-methyl-3-pyridinyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C29H30F2N2O2/c1-19-25(8-5-15-32-19)33-26(34)22-10-12-24-21(16-22)9-11-23-18-29(35,27(30)31)14-13-28(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,27,35H,9,11,13-14,17-18H2,1H3,(H,33,34)/t23-,28+,29-/m1/s1
InChIKeyRCRRMTBHOFTNFS-LDVROUIZSA-N
XLogP5.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4bS,7R,8aR)-4b-benzyl-7-(difluoromethyl)-7-hydroxy-N-(2-methyl-3-pyridinyl)-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-(difluoromethyl)-7-hydroxy-N-(2-methyl-3-pyridinyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The IUPAC name of (4bS,7R,8aR)-4b-benzyl-7-(difluoromethyl)-7-hydroxy-N-(2-methyl-3-pyridinyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide (CID 90165578) is (4bS,7R,8aR)-4b-benzyl-7-(difluoromethyl)-7-hydroxy-N-(2-methyl-3-pyridinyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide.
What is the SMILES notation for (4bS,7R,8aR)-4b-benzyl-7-(difluoromethyl)-7-hydroxy-N-(2-methyl-3-pyridinyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The canonical SMILES for (4bS,7R,8aR)-4b-benzyl-7-(difluoromethyl)-7-hydroxy-N-(2-methyl-3-pyridinyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide is Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (4bS,7R,8aR)-4b-benzyl-7-(difluoromethyl)-7-hydroxy-N-(2-methyl-3-pyridinyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The InChIKey is RCRRMTBHOFTNFS-LDVROUIZSA-N. The full InChI is InChI=1S/C29H30F2N2O2/c1-19-25(8-5-15-32-19)33-26(34)22-10-12-24-21(16-22)9-11-23-18-29(35,27(30)31)14-13-28(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,27,35H,9,11,13-14,17-18H2,1H3,(H,33,34)/t23-,28+,29-/m1/s1.
What are the key properties of (4bS,7R,8aR)-4b-benzyl-7-(difluoromethyl)-7-hydroxy-N-(2-methyl-3-pyridinyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
(4bS,7R,8aR)-4b-benzyl-7-(difluoromethyl)-7-hydroxy-N-(2-methyl-3-pyridinyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide has a molecular weight of 476.57 g/mol, XLogP of 5.87, 5 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-(difluoromethyl)-7-hydroxy-N-(2-methyl-3-pyridinyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide is sourced from PubChem (CID 90165578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).