1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

C27H30F7N3O5 — CID 87980620

IUPAC1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cc(C(F)(F)F)ccc4F)C[C@@H]2N(C)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29F4N3O3.C2HF3O2/c1-32-11-10-24(15-5-7-20(34-2)21(13-15)35-3)9-8-17(14-22(24)32)30-23(33)31-19-12-16(25(27,28)29)4-6-18(19)26;3-2(4,5)1(6)7/h4-7,12-13,17,22H,8-11,14H2,1-3H3,(H2,30,31,33);(H,6,7)/t17-,22+,24+;/m1./s1
InChIKeyULLIUCZKHUCKLG-HVTMGHLQSA-N
MW609.54 g/mol
LogP5.81
Rot. Bonds5

About 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 87980620) has the molecular formula C27H30F7N3O5 and a molecular weight of 609.54 g/mol. Its IUPAC name is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID87980620
Molecular FormulaC27H30F7N3O5
Molecular Weight609.54 g/mol
Exact Mass609.21
IUPAC Name1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cc(C(F)(F)F)ccc4F)C[C@@H]2N(C)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29F4N3O3.C2HF3O2/c1-32-11-10-24(15-5-7-20(34-2)21(13-15)35-3)9-8-17(14-22(24)32)30-23(33)31-19-12-16(25(27,28)29)4-6-18(19)26;3-2(4,5)1(6)7/h4-7,12-13,17,22H,8-11,14H2,1-3H3,(H2,30,31,33);(H,6,7)/t17-,22+,24+;/m1./s1
InChIKeyULLIUCZKHUCKLG-HVTMGHLQSA-N
XLogP5.81
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.54
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 87980620) is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cc(C(F)(F)F)ccc4F)C[C@@H]2N(C)CC3)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is ULLIUCZKHUCKLG-HVTMGHLQSA-N. The full InChI is InChI=1S/C25H29F4N3O3.C2HF3O2/c1-32-11-10-24(15-5-7-20(34-2)21(13-15)35-3)9-8-17(14-22(24)32)30-23(33)31-19-12-16(25(27,28)29)4-6-18(19)26;3-2(4,5)1(6)7/h4-7,12-13,17,22H,8-11,14H2,1-3H3,(H2,30,31,33);(H,6,7)/t17-,22+,24+;/m1./s1.
What are the key properties of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 609.54 g/mol, XLogP of 5.81, 5 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-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87980620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).