N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide

C25H28F4N2O3 — CID 11960622

IUPACN-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide
SMILESCOc1ccc([C@@]23CC[C@H](NC(=O)c4ccc(C(F)(F)F)c(F)c4)C[C@@H]2CN(C)C3)cc1OC
InChIInChI=1S/C25H28F4N2O3/c1-31-13-17-11-18(30-23(32)15-4-6-19(20(26)10-15)25(27,28)29)8-9-24(17,14-31)16-5-7-21(33-2)22(12-16)34-3/h4-7,10,12,17-18H,8-9,11,13-14H2,1-3H3,(H,30,32)/t17-,18+,24+/m1/s1
InChIKeyBFXIHSPMKSOQFN-YTZAWJCFSA-N
MW480.50 g/mol
LogP4.64
Rot. Bonds5

About N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide

N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 11960622) has the molecular formula C25H28F4N2O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide
PubChem CID11960622
Molecular FormulaC25H28F4N2O3
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC NameN-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide
SMILESCOc1ccc([C@@]23CC[C@H](NC(=O)c4ccc(C(F)(F)F)c(F)c4)C[C@@H]2CN(C)C3)cc1OC
InChIInChI=1S/C25H28F4N2O3/c1-31-13-17-11-18(30-23(32)15-4-6-19(20(26)10-15)25(27,28)29)8-9-24(17,14-31)16-5-7-21(33-2)22(12-16)34-3/h4-7,10,12,17-18H,8-9,11,13-14H2,1-3H3,(H,30,32)/t17-,18+,24+/m1/s1
InChIKeyBFXIHSPMKSOQFN-YTZAWJCFSA-N
XLogP4.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3,4-dimethoxybenzamide
CID 69443773
N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 69445058
1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11960198
N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]pyridine-4-carboxamide
CID 143317126
N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-2,5-difluorobenzamide
CID 11960408
N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid
CID 11960297
N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide
CID 90790748
1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea
CID 91187090
N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide
CID 143317113
1-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(3,5-difluorophenyl)urea
CID 69440812
1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 11959921
1-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea
CID 69440689

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide (CID 11960622) is N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide is COc1ccc([C@@]23CC[C@H](NC(=O)c4ccc(C(F)(F)F)c(F)c4)C[C@@H]2CN(C)C3)cc1OC.
What is the InChIKey of N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide?
The InChIKey is BFXIHSPMKSOQFN-YTZAWJCFSA-N. The full InChI is InChI=1S/C25H28F4N2O3/c1-31-13-17-11-18(30-23(32)15-4-6-19(20(26)10-15)25(27,28)29)8-9-24(17,14-31)16-5-7-21(33-2)22(12-16)34-3/h4-7,10,12,17-18H,8-9,11,13-14H2,1-3H3,(H,30,32)/t17-,18+,24+/m1/s1.
What are the key properties of N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide?
N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 480.50 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11960622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).