N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C31H35F3N2O3 — CID 57067428

IUPACN-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)CN(C(=O)C=Cc1cccc(C(F)(F)F)c1)C1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3C)C1O5
InChIInChI=1S/C31H35F3N2O3/c1-19(2)18-36(26(37)11-10-20-6-4-8-22(16-20)31(32,33)34)23-12-13-30(38)25-17-21-7-5-9-24-27(21)29(30,28(23)39-24)14-15-35(25)3/h4-11,16,19,23,25,28,38H,12-15,17-18H2,1-3H3/t23?,25-,28?,29+,30-/m1/s1
InChIKeyQFLFLNAMZDWUMD-PUNFRTFKSA-N
MW540.63 g/mol
LogP5.06
Rot. Bonds5

About N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 57067428) has the molecular formula C31H35F3N2O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID57067428
Molecular FormulaC31H35F3N2O3
Molecular Weight540.63 g/mol
Exact Mass540.26
IUPAC NameN-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)CN(C(=O)C=Cc1cccc(C(F)(F)F)c1)C1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3C)C1O5
InChIInChI=1S/C31H35F3N2O3/c1-19(2)18-36(26(37)11-10-20-6-4-8-22(16-20)31(32,33)34)23-12-13-30(38)25-17-21-7-5-9-24-27(21)29(30,28(23)39-24)14-15-35(25)3/h4-11,16,19,23,25,28,38H,12-15,17-18H2,1-3H3/t23?,25-,28?,29+,30-/m1/s1
InChIKeyQFLFLNAMZDWUMD-PUNFRTFKSA-N
XLogP5.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 70217823
(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 70221303
(E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70267239
N-[(4R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 54044052
[(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57248590
N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 57143976
actinium;(E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 59934098
N-[(4R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(3-phenylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54179706
(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-phenylprop-2-enamide
CID 70220236
[(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70217755
(E)-N-[(4R,4aS,12bR)-4a-(dimethylamino)-9-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70218123
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide
CID 70220503

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 57067428) is N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CC(C)CN(C(=O)C=Cc1cccc(C(F)(F)F)c1)C1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3C)C1O5.
What is the InChIKey of N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is QFLFLNAMZDWUMD-PUNFRTFKSA-N. The full InChI is InChI=1S/C31H35F3N2O3/c1-19(2)18-36(26(37)11-10-20-6-4-8-22(16-20)31(32,33)34)23-12-13-30(38)25-17-21-7-5-9-24-27(21)29(30,28(23)39-24)14-15-35(25)3/h4-11,16,19,23,25,28,38H,12-15,17-18H2,1-3H3/t23?,25-,28?,29+,30-/m1/s1.
What are the key properties of N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 540.63 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 57067428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).