N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

C31H35F3N2O — CID 159389903

IUPACN-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESCC(C)CN(C(=O)C#Cc1ccc(C(F)(F)F)cc1)c1cccc2c1C[C@@H]1[C@@H]3CCCC[C@]23CCN1C
InChIInChI=1S/C31H35F3N2O/c1-21(2)20-36(29(37)15-12-22-10-13-23(14-11-22)31(32,33)34)27-9-6-8-25-24(27)19-28-26-7-4-5-16-30(25,26)17-18-35(28)3/h6,8-11,13-14,21,26,28H,4-5,7,16-20H2,1-3H3/t26-,28+,30-/m0/s1
InChIKeyLLZBCHBMQRGENM-ZFOGOZASSA-N
MW508.63 g/mol
LogP6.43
Rot. Bonds3

About N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 159389903) has the molecular formula C31H35F3N2O and a molecular weight of 508.63 g/mol. Its IUPAC name is N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID159389903
Molecular FormulaC31H35F3N2O
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC NameN-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESCC(C)CN(C(=O)C#Cc1ccc(C(F)(F)F)cc1)c1cccc2c1C[C@@H]1[C@@H]3CCCC[C@]23CCN1C
InChIInChI=1S/C31H35F3N2O/c1-21(2)20-36(29(37)15-12-22-10-13-23(14-11-22)31(32,33)34)27-9-6-8-25-24(27)19-28-26-7-4-5-16-30(25,26)17-18-35(28)3/h6,8-11,13-14,21,26,28H,4-5,7,16-20H2,1-3H3/t26-,28+,30-/m0/s1
InChIKeyLLZBCHBMQRGENM-ZFOGOZASSA-N
XLogP6.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide with MolForge

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Related Compounds

[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 22884521
N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 22884705
N-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 159586677
N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide
CID 22884573
[(4R,4aR,7R,7aR,12bS)-11-hydroxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 22884693
[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 22884281
1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride
CID 22822661
N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 57069405
bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 87107683
(1R,9S,10S)-17-methyl-4-(2,2,2-trifluoroethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 164702559
(17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl) 2-amino-3-methylbutanoate
CID 142456658
(1S,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 5492722

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (CID 159389903) is N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is CC(C)CN(C(=O)C#Cc1ccc(C(F)(F)F)cc1)c1cccc2c1C[C@@H]1[C@@H]3CCCC[C@]23CCN1C.
What is the InChIKey of N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is LLZBCHBMQRGENM-ZFOGOZASSA-N. The full InChI is InChI=1S/C31H35F3N2O/c1-21(2)20-36(29(37)15-12-22-10-13-23(14-11-22)31(32,33)34)27-9-6-8-25-24(27)19-28-26-7-4-5-16-30(25,26)17-18-35(28)3/h6,8-11,13-14,21,26,28H,4-5,7,16-20H2,1-3H3/t26-,28+,30-/m0/s1.
What are the key properties of N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 508.63 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 159389903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).