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)

C35H44F8N4O7 — CID 87978889

IUPAC1-[(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)
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(F)c(F)c4)C[C@@H]2N(CCCN2CCCCC2)CC3)cc1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H42F2N4O3.2C2HF3O2/c1-39-27-10-7-22(19-28(27)40-2)31-12-11-24(35-30(38)34-23-8-9-25(32)26(33)20-23)21-29(31)37(18-13-31)17-6-16-36-14-4-3-5-15-36;2*3-2(4,5)1(6)7/h7-10,19-20,24,29H,3-6,11-18,21H2,1-2H3,(H2,34,35,38);2*(H,6,7)/t24-,29+,31+;;/m1../s1
InChIKeyAINRFUYVHLWFPK-WRAHKHKFSA-N
MW784.74 g/mol
LogP6.81
Rot. Bonds9

About 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)

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) (PubChem CID 87978889) has the molecular formula C35H44F8N4O7 and a molecular weight of 784.74 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-[(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)
PubChem CID87978889
Molecular FormulaC35H44F8N4O7
Molecular Weight784.74 g/mol
Exact Mass784.31
IUPAC Name1-[(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)
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(F)c(F)c4)C[C@@H]2N(CCCN2CCCCC2)CC3)cc1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H42F2N4O3.2C2HF3O2/c1-39-27-10-7-22(19-28(27)40-2)31-12-11-24(35-30(38)34-23-8-9-25(32)26(33)20-23)21-29(31)37(18-13-31)17-6-16-36-14-4-3-5-15-36;2*3-2(4,5)1(6)7/h7-10,19-20,24,29H,3-6,11-18,21H2,1-2H3,(H2,34,35,38);2*(H,6,7)/t24-,29+,31+;;/m1../s1
InChIKeyAINRFUYVHLWFPK-WRAHKHKFSA-N
XLogP6.81
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.74
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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) with MolForge

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Related Compounds

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,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-(3,3,3-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-[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,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,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-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-phenylurea;2,2,2-trifluoroacetic acid
CID 11398329
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-[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-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 87979445

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(F)c(F)c4)C[C@@H]2N(CCCN2CCCCC2)CC3)cc1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is AINRFUYVHLWFPK-WRAHKHKFSA-N. The full InChI is InChI=1S/C31H42F2N4O3.2C2HF3O2/c1-39-27-10-7-22(19-28(27)40-2)31-12-11-24(35-30(38)34-23-8-9-25(32)26(33)20-23)21-29(31)37(18-13-31)17-6-16-36-14-4-3-5-15-36;2*3-2(4,5)1(6)7/h7-10,19-20,24,29H,3-6,11-18,21H2,1-2H3,(H2,34,35,38);2*(H,6,7)/t24-,29+,31+;;/m1../s1.
What are the key properties of 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)?
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) has a molecular weight of 784.74 g/mol, XLogP of 6.81, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 87978889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).