N-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide

C37H41F3N2O4 — CID 70220806

IUPACN-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCCC1CC(N(C)C(=O)CCc2ccc(C(F)(F)F)cc2)C2Oc3c(O)ccc4c3[C@@]23CCN(CCc2ccccc2)[C@H](C4)[C@]13O
InChIInChI=1S/C37H41F3N2O4/c1-3-26-22-28(41(2)31(44)16-11-24-9-13-27(14-10-24)37(38,39)40)34-35-18-20-42(19-17-23-7-5-4-6-8-23)30(36(26,35)45)21-25-12-15-29(43)33(46-34)32(25)35/h4-10,12-15,26,28,30,34,43,45H,3,11,16-22H2,1-2H3/t26?,28?,30-,34?,35+,36-/m1/s1
InChIKeyQGGTVDHOEYWDJS-KORPLZMNSA-N
MW634.74 g/mol
LogP5.90
Rot. Bonds8

About N-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide

N-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 70220806) has the molecular formula C37H41F3N2O4 and a molecular weight of 634.74 g/mol. Its IUPAC name is N-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID70220806
Molecular FormulaC37H41F3N2O4
Molecular Weight634.74 g/mol
Exact Mass634.30
IUPAC NameN-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCCC1CC(N(C)C(=O)CCc2ccc(C(F)(F)F)cc2)C2Oc3c(O)ccc4c3[C@@]23CCN(CCc2ccccc2)[C@H](C4)[C@]13O
InChIInChI=1S/C37H41F3N2O4/c1-3-26-22-28(41(2)31(44)16-11-24-9-13-27(14-10-24)37(38,39)40)34-35-18-20-42(19-17-23-7-5-4-6-8-23)30(36(26,35)45)21-25-12-15-29(43)33(46-34)32(25)35/h4-10,12-15,26,28,30,34,43,45H,3,11,16-22H2,1-2H3/t26?,28?,30-,34?,35+,36-/m1/s1
InChIKeyQGGTVDHOEYWDJS-KORPLZMNSA-N
XLogP5.90
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 70220659
N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide
CID 70221297
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-5-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 70222143
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,6-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 70221273
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-5-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide
CID 70222037
N-[(4R,4aS,12bS)-4a,9-dihydroxy-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]propanamide
CID 70220429
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]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 70219422
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-methyl-3-(4-methylphenyl)propanamide
CID 70221250
N-[(4R,4aS,7R,7aR,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-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 70222261
[(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70221889
(E)-N-[(4R,4aS,7R,7aR,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-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 44588700
N-[(1S,5R)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-14-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 91526412

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide (CID 70220806) is N-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide is CCC1CC(N(C)C(=O)CCc2ccc(C(F)(F)F)cc2)C2Oc3c(O)ccc4c3[C@@]23CCN(CCc2ccccc2)[C@H](C4)[C@]13O.
What is the InChIKey of N-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is QGGTVDHOEYWDJS-KORPLZMNSA-N. The full InChI is InChI=1S/C37H41F3N2O4/c1-3-26-22-28(41(2)31(44)16-11-24-9-13-27(14-10-24)37(38,39)40)34-35-18-20-42(19-17-23-7-5-4-6-8-23)30(36(26,35)45)21-25-12-15-29(43)33(46-34)32(25)35/h4-10,12-15,26,28,30,34,43,45H,3,11,16-22H2,1-2H3/t26?,28?,30-,34?,35+,36-/m1/s1.
What are the key properties of N-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide?
N-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 634.74 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 70220806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).