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

C29H33F3N2O4 — CID 70221273

IUPACN-[(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
SMILESCC1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)C(O5)C1N(C)C(=O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H33F3N2O4/c1-16-15-28(37)21-14-18-7-10-20(35)25-23(18)27(28,12-13-33(21)2)26(38-25)24(16)34(3)22(36)11-6-17-4-8-19(9-5-17)29(30,31)32/h4-5,7-10,16,21,24,26,35,37H,6,11-15H2,1-3H3/t16?,21-,24?,26?,27+,28-/m1/s1
InChIKeyNCIRFAFETZYNHC-ACOXFXHLSA-N
MW530.59 g/mol
LogP3.90
Rot. Bonds4

About 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

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 (PubChem CID 70221273) has the molecular formula C29H33F3N2O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID70221273
Molecular FormulaC29H33F3N2O4
Molecular Weight530.59 g/mol
Exact Mass530.24
IUPAC NameN-[(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
SMILESCC1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)C(O5)C1N(C)C(=O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H33F3N2O4/c1-16-15-28(37)21-14-18-7-10-20(35)25-23(18)27(28,12-13-33(21)2)26(38-25)24(16)34(3)22(36)11-6-17-4-8-19(9-5-17)29(30,31)32/h4-5,7-10,16,21,24,26,35,37H,6,11-15H2,1-3H3/t16?,21-,24?,26?,27+,28-/m1/s1
InChIKeyNCIRFAFETZYNHC-ACOXFXHLSA-N
XLogP3.90
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]-3-(3,4-dimethylphenyl)-N-methylpropanamide
CID 70218340
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)-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
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-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-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)propanamide
CID 70218345
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
(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
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484
(4aS,7R,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 44552759
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
1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one
CID 42608549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)C(O5)C1N(C)C(=O)CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is NCIRFAFETZYNHC-ACOXFXHLSA-N. The full InChI is InChI=1S/C29H33F3N2O4/c1-16-15-28(37)21-14-18-7-10-20(35)25-23(18)27(28,12-13-33(21)2)26(38-25)24(16)34(3)22(36)11-6-17-4-8-19(9-5-17)29(30,31)32/h4-5,7-10,16,21,24,26,35,37H,6,11-15H2,1-3H3/t16?,21-,24?,26?,27+,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 530.59 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70221273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).