1-[3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid

C30H35F6N3O6 — CID 87980915

IUPAC1-[3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C23CCC(NC(=O)Nc4ccc(F)c(F)c4F)CC2N(C2CCOCC2)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34F3N3O4.C2HF3O2/c1-36-22-6-3-17(15-23(22)37-2)28-10-7-18(16-24(28)34(12-11-28)19-8-13-38-14-9-19)32-27(35)33-21-5-4-20(29)25(30)26(21)31;3-2(4,5)1(6)7/h3-6,15,18-19,24H,7-14,16H2,1-2H3,(H2,32,33,35);(H,6,7)
InChIKeyXEDFBEULTDCBNY-UHFFFAOYSA-N
MW647.61 g/mol
LogP5.62
Rot. Bonds6

About 1-[3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid

1-[3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 87980915) has the molecular formula C30H35F6N3O6 and a molecular weight of 647.61 g/mol. Its IUPAC name is 1-[3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID87980915
Molecular FormulaC30H35F6N3O6
Molecular Weight647.61 g/mol
Exact Mass647.24
IUPAC Name1-[3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C23CCC(NC(=O)Nc4ccc(F)c(F)c4F)CC2N(C2CCOCC2)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34F3N3O4.C2HF3O2/c1-36-22-6-3-17(15-23(22)37-2)28-10-7-18(16-24(28)34(12-11-28)19-8-13-38-14-9-19)32-27(35)33-21-5-4-20(29)25(30)26(21)31;3-2(4,5)1(6)7/h3-6,15,18-19,24H,7-14,16H2,1-2H3,(H2,32,33,35);(H,6,7)
InChIKeyXEDFBEULTDCBNY-UHFFFAOYSA-N
XLogP5.62
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.61
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid (CID 87980915) is 1-[3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid is COc1ccc(C23CCC(NC(=O)Nc4ccc(F)c(F)c4F)CC2N(C2CCOCC2)CC3)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is XEDFBEULTDCBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O4.C2HF3O2/c1-36-22-6-3-17(15-23(22)37-2)28-10-7-18(16-24(28)34(12-11-28)19-8-13-38-14-9-19)32-27(35)33-21-5-4-20(29)25(30)26(21)31;3-2(4,5)1(6)7/h3-6,15,18-19,24H,7-14,16H2,1-2H3,(H2,32,33,35);(H,6,7).
What are the key properties of 1-[3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid?
1-[3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 647.61 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87980915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).