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

C30H31F3N2O — CID 154694762

IUPAC(4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](C)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C30H31F3N2O/c1-20-26(9-6-16-34-20)35-27(36)23-11-13-25-22(17-23)10-12-24-19-28(2,30(31,32)33)14-15-29(24,25)18-21-7-4-3-5-8-21/h3-9,11,13,16-17,24H,10,12,14-15,18-19H2,1-2H3,(H,35,36)/t24-,28+,29+/m1/s1
InChIKeyJMNULYJKYASXAM-MHZHKKNFSA-N
MW492.59 g/mol
LogP7.44
Rot. Bonds4

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

(4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide (PubChem CID 154694762) has the molecular formula C30H31F3N2O and a molecular weight of 492.59 g/mol. Its IUPAC name is (4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide.

Molecular Properties

Compound Name(4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
PubChem CID154694762
Molecular FormulaC30H31F3N2O
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC Name(4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](C)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C30H31F3N2O/c1-20-26(9-6-16-34-20)35-27(36)23-11-13-25-22(17-23)10-12-24-19-28(2,30(31,32)33)14-15-29(24,25)18-21-7-4-3-5-8-21/h3-9,11,13,16-17,24H,10,12,14-15,18-19H2,1-2H3,(H,35,36)/t24-,28+,29+/m1/s1
InChIKeyJMNULYJKYASXAM-MHZHKKNFSA-N
XLogP7.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

[(2R,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)carbamoyl]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] dihydrogen phosphate
CID 166973350
(1R,11R,13R)-1-benzyl-13-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595346
sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
CID 45102226
(1R,11R,13R)-1-benzyl-13-ethynyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740520
(1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595343
(1S,11R,13S,14S)-1-benzyl-13,14-dihydroxy-N-(2-methyl-3-pyridinyl)-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1R,11S,13R,14R)-1-benzyl-13,14-dihydroxy-N-(2-methyl-3-pyridinyl)-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740524
(1R,11R,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740518
1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 77138767
11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide
CID 77430636
(1R,11S,13R,14R)-1-ethyl-13,14-dihydroxy-N-(2-methyl-3-pyridinyl)-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 66549171
4-[1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)-N-(2-methyl-3-pyridinyl)benzamide
CID 77430678
(1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 66549928

Frequently Asked Questions

What is the IUPAC name of (4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The IUPAC name of (4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide (CID 154694762) is (4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide.
What is the SMILES notation for (4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The canonical SMILES for (4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide is Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](C)(C(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The InChIKey is JMNULYJKYASXAM-MHZHKKNFSA-N. The full InChI is InChI=1S/C30H31F3N2O/c1-20-26(9-6-16-34-20)35-27(36)23-11-13-25-22(17-23)10-12-24-19-28(2,30(31,32)33)14-15-29(24,25)18-21-7-4-3-5-8-21/h3-9,11,13,16-17,24H,10,12,14-15,18-19H2,1-2H3,(H,35,36)/t24-,28+,29+/m1/s1.
What are the key properties of (4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
(4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide has a molecular weight of 492.59 g/mol, XLogP of 7.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide is sourced from PubChem (CID 154694762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).