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

C25H26F7N3O3 — CID 90884880

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

1-[(3aS,6R,7aR)-3a-[4-methoxy-3-(trifluoromethoxy)phenyl]-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 90884880) has the molecular formula C25H26F7N3O3 and a molecular weight of 549.49 g/mol. Its IUPAC name is 1-[(3aS,6R,7aR)-3a-[4-methoxy-3-(trifluoromethoxy)phenyl]-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3aS,6R,7aR)-3a-[4-methoxy-3-(trifluoromethoxy)phenyl]-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 90884880
• Molecular Formula: C25H26F7N3O3
• Molecular Weight: 549.49 g/mol
• Exact Mass: 549.19
• IUPAC Name: 1-[(3aS,6R,7aR)-3a-[4-methoxy-3-(trifluoromethoxy)phenyl]-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)C[C@H]2N(C)CC3)cc1OC(F)(F)F
• InChI: InChI=1S/C25H26F7N3O3/c1-35-8-7-23(14-3-4-19(37-2)20(11-14)38-25(30,31)32)6-5-17(13-21(23)35)33-22(36)34-18-10-15(24(27,28)29)9-16(26)12-18/h3-4,9-12,17,21H,5-8,13H2,1-2H3,(H2,33,34,36)/t17-,21-,23+/m1/s1
• InChIKey: BGAPDEDLURVCAV-OAOOKAIFSA-N
• XLogP: 6.07
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.49
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,7aR)-3a-[4-methoxy-3-(trifluoromethoxy)phenyl]-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(3aS,6R,7aR)-3a-[4-methoxy-3-(trifluoromethoxy)phenyl]-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (CID 90884880) is 1-[(3aS,6R,7aR)-3a-[4-methoxy-3-(trifluoromethoxy)phenyl]-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(3aS,6R,7aR)-3a-[4-methoxy-3-(trifluoromethoxy)phenyl]-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(3aS,6R,7aR)-3a-[4-methoxy-3-(trifluoromethoxy)phenyl]-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)C[C@H]2N(C)CC3)cc1OC(F)(F)F.

What is the InChIKey of 1-[(3aS,6R,7aR)-3a-[4-methoxy-3-(trifluoromethoxy)phenyl]-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is BGAPDEDLURVCAV-OAOOKAIFSA-N. The full InChI is InChI=1S/C25H26F7N3O3/c1-35-8-7-23(14-3-4-19(37-2)20(11-14)38-25(30,31)32)6-5-17(13-21(23)35)33-22(36)34-18-10-15(24(27,28)29)9-16(26)12-18/h3-4,9-12,17,21H,5-8,13H2,1-2H3,(H2,33,34,36)/t17-,21-,23+/m1/s1.

What are the key properties of 1-[(3aS,6R,7aR)-3a-[4-methoxy-3-(trifluoromethoxy)phenyl]-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[(3aS,6R,7aR)-3a-[4-methoxy-3-(trifluoromethoxy)phenyl]-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 549.49 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6R,7aR)-3a-[4-methoxy-3-(trifluoromethoxy)phenyl]-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90884880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).