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

C25H29F4N3O3 — CID 11960198

IUPAC1-[(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
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)C[C@@H]2CN(C)C3)cc1OC
InChIInChI=1S/C25H29F4N3O3/c1-32-13-16-10-18(31-23(33)30-17-5-6-20(26)19(12-17)25(27,28)29)8-9-24(16,14-32)15-4-7-21(34-2)22(11-15)35-3/h4-7,11-12,16,18H,8-10,13-14H2,1-3H3,(H2,30,31,33)/t16-,18-,24+/m1/s1
InChIKeyAFUXOPHOMDRSSC-OSWMTFESSA-N
MW495.52 g/mol
LogP5.04
Rot. Bonds5

About 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

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 (PubChem CID 11960198) has the molecular formula C25H29F4N3O3 and a molecular weight of 495.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID11960198
Molecular FormulaC25H29F4N3O3
Molecular Weight495.52 g/mol
Exact Mass495.21
IUPAC Name1-[(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
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)C[C@@H]2CN(C)C3)cc1OC
InChIInChI=1S/C25H29F4N3O3/c1-32-13-16-10-18(31-23(33)30-17-5-6-20(26)19(12-17)25(27,28)29)8-9-24(16,14-32)15-4-7-21(34-2)22(11-15)35-3/h4-7,11-12,16,18H,8-10,13-14H2,1-3H3,(H2,30,31,33)/t16-,18-,24+/m1/s1
InChIKeyAFUXOPHOMDRSSC-OSWMTFESSA-N
XLogP5.04
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea
CID 69440689
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
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
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
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-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3,4-dimethoxybenzamide
CID 69443773
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
(3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide
CID 143317112
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 90955942
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)C[C@@H]2CN(C)C3)cc1OC.
What is the InChIKey of 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?
The InChIKey is AFUXOPHOMDRSSC-OSWMTFESSA-N. The full InChI is InChI=1S/C25H29F4N3O3/c1-32-13-16-10-18(31-23(33)30-17-5-6-20(26)19(12-17)25(27,28)29)8-9-24(16,14-32)15-4-7-21(34-2)22(11-15)35-3/h4-7,11-12,16,18H,8-10,13-14H2,1-3H3,(H2,30,31,33)/t16-,18-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 495.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11960198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).