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

C25H28F5N3O3 — CID 87980579

IUPAC1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4F)C[C@@H]2N(C)CC3)c(F)c1OC
InChIInChI=1S/C25H28F5N3O3/c1-33-12-11-24(15-7-8-18(35-2)22(36-3)21(15)27)10-9-14(13-19(24)33)31-23(34)32-17-6-4-5-16(20(17)26)25(28,29)30/h4-8,14,19H,9-13H2,1-3H3,(H2,31,32,34)/t14-,19+,24+/m1/s1
InChIKeyYIWQDWJMXUGFPJ-PBPZHQAMSA-N
MW513.51 g/mol
LogP5.32
Rot. Bonds5

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

1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 87980579) has the molecular formula C25H28F5N3O3 and a molecular weight of 513.51 g/mol. Its IUPAC name is 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
PubChem CID87980579
Molecular FormulaC25H28F5N3O3
Molecular Weight513.51 g/mol
Exact Mass513.21
IUPAC Name1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4F)C[C@@H]2N(C)CC3)c(F)c1OC
InChIInChI=1S/C25H28F5N3O3/c1-33-12-11-24(15-7-8-18(35-2)22(36-3)21(15)27)10-9-14(13-19(24)33)31-23(34)32-17-6-4-5-16(20(17)26)25(28,29)30/h4-8,14,19H,9-13H2,1-3H3,(H2,31,32,34)/t14-,19+,24+/m1/s1
InChIKeyYIWQDWJMXUGFPJ-PBPZHQAMSA-N
XLogP5.32
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea (CID 87980579) is 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea is COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4F)C[C@@H]2N(C)CC3)c(F)c1OC.
What is the InChIKey of 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is YIWQDWJMXUGFPJ-PBPZHQAMSA-N. The full InChI is InChI=1S/C25H28F5N3O3/c1-33-12-11-24(15-7-8-18(35-2)22(36-3)21(15)27)10-9-14(13-19(24)33)31-23(34)32-17-6-4-5-16(20(17)26)25(28,29)30/h4-8,14,19H,9-13H2,1-3H3,(H2,31,32,34)/t14-,19+,24+/m1/s1.
What are the key properties of 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?
1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 513.51 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87980579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).