1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid

C29H33F8N3O5 — CID 86601320

IUPAC1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(F)c(F)c4)C[C@@H]2N(CC(C)C(F)(F)F)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32F5N3O3.C2HF3O2/c1-16(27(30,31)32)15-35-11-10-26(17-4-7-22(37-2)23(12-17)38-3)9-8-19(14-24(26)35)34-25(36)33-18-5-6-20(28)21(29)13-18;3-2(4,5)1(6)7/h4-7,12-13,16,19,24H,8-11,14-15H2,1-3H3,(H2,33,34,36);(H,6,7)/t16?,19-,24+,26+;/m1./s1
InChIKeyQNPFFNJGHYGAIJ-ABTLJURKSA-N
MW655.58 g/mol
LogP6.50
Rot. Bonds7

About 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid

1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 86601320) has the molecular formula C29H33F8N3O5 and a molecular weight of 655.58 g/mol. Its IUPAC name is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID86601320
Molecular FormulaC29H33F8N3O5
Molecular Weight655.58 g/mol
Exact Mass655.23
IUPAC Name1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(F)c(F)c4)C[C@@H]2N(CC(C)C(F)(F)F)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32F5N3O3.C2HF3O2/c1-16(27(30,31)32)15-35-11-10-26(17-4-7-22(37-2)23(12-17)38-3)9-8-19(14-24(26)35)34-25(36)33-18-5-6-20(28)21(29)13-18;3-2(4,5)1(6)7/h4-7,12-13,16,19,24H,8-11,14-15H2,1-3H3,(H2,33,34,36);(H,6,7)/t16?,19-,24+,26+;/m1./s1
InChIKeyQNPFFNJGHYGAIJ-ABTLJURKSA-N
XLogP6.50
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.58
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid 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

1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(2-fluoroethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 87980255
1-[3a-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;bis(2,2,2-trifluoroacetic acid)
CID 87981117
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3-piperidin-1-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;bis(2,2,2-trifluoroacetic acid)
CID 87978889
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
1-[3a-(3,4-dimethoxyphenyl)-1-(3-piperidin-1-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 87978888
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3-piperidin-1-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 87978890
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(pyridin-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 91570241
1-[(3aS,6S,7aR)-1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 91399271
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 11455758
1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 11479131
1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 11262207
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-phenylurea;2,2,2-trifluoroacetic acid
CID 11398329

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid (CID 86601320) is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid is COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(F)c(F)c4)C[C@@H]2N(CC(C)C(F)(F)F)CC3)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is QNPFFNJGHYGAIJ-ABTLJURKSA-N. The full InChI is InChI=1S/C27H32F5N3O3.C2HF3O2/c1-16(27(30,31)32)15-35-11-10-26(17-4-7-22(37-2)23(12-17)38-3)9-8-19(14-24(26)35)34-25(36)33-18-5-6-20(28)21(29)13-18;3-2(4,5)1(6)7/h4-7,12-13,16,19,24H,8-11,14-15H2,1-3H3,(H2,33,34,36);(H,6,7)/t16?,19-,24+,26+;/m1./s1.
What are the key properties of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid?
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 655.58 g/mol, XLogP of 6.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86601320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).