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)

C34H44F8N4O7 — CID 87981117

IUPAC1-[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)
SMILESCOc1ccc(C23CCC(NC(=O)Nc4ccc(F)c(F)c4)CC2N(CC(C)(C)CN(C)C)CC3)cc1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H42F2N4O3.2C2HF3O2/c1-29(2,18-35(3)4)19-36-14-13-30(20-7-10-25(38-5)26(15-20)39-6)12-11-22(17-27(30)36)34-28(37)33-21-8-9-23(31)24(32)16-21;2*3-2(4,5)1(6)7/h7-10,15-16,22,27H,11-14,17-19H2,1-6H3,(H2,33,34,37);2*(H,6,7)
InChIKeyAIKUNQPWJAHBJF-UHFFFAOYSA-N
MW772.73 g/mol
LogP6.52
Rot. Bonds9

About 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)

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) (PubChem CID 87981117) has the molecular formula C34H44F8N4O7 and a molecular weight of 772.73 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-[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)
PubChem CID87981117
Molecular FormulaC34H44F8N4O7
Molecular Weight772.73 g/mol
Exact Mass772.31
IUPAC Name1-[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)
SMILESCOc1ccc(C23CCC(NC(=O)Nc4ccc(F)c(F)c4)CC2N(CC(C)(C)CN(C)C)CC3)cc1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H42F2N4O3.2C2HF3O2/c1-29(2,18-35(3)4)19-36-14-13-30(20-7-10-25(38-5)26(15-20)39-6)12-11-22(17-27(30)36)34-28(37)33-21-8-9-23(31)24(32)16-21;2*3-2(4,5)1(6)7/h7-10,15-16,22,27H,11-14,17-19H2,1-6H3,(H2,33,34,37);2*(H,6,7)
InChIKeyAIKUNQPWJAHBJF-UHFFFAOYSA-N
XLogP6.52
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.73
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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) with MolForge

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Related Compounds

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
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-[(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-[(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-[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,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-[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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is COc1ccc(C23CCC(NC(=O)Nc4ccc(F)c(F)c4)CC2N(CC(C)(C)CN(C)C)CC3)cc1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is AIKUNQPWJAHBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N4O3.2C2HF3O2/c1-29(2,18-35(3)4)19-36-14-13-30(20-7-10-25(38-5)26(15-20)39-6)12-11-22(17-27(30)36)34-28(37)33-21-8-9-23(31)24(32)16-21;2*3-2(4,5)1(6)7/h7-10,15-16,22,27H,11-14,17-19H2,1-6H3,(H2,33,34,37);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 772.73 g/mol, XLogP of 6.52, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 87981117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).