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

C28H33F4N3O3 — CID 90754159

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

1-[(3aS,6S,7aR)-1-cyclobutyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 90754159) has the molecular formula C28H33F4N3O3 and a molecular weight of 535.58 g/mol. Its IUPAC name is 1-[(3aS,6S,7aR)-1-cyclobutyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3aS,6S,7aR)-1-cyclobutyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 90754159
• Molecular Formula: C28H33F4N3O3
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.25
• IUPAC Name: 1-[(3aS,6S,7aR)-1-cyclobutyl-3a-(3,4-dimethoxyphenyl)-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(C2CCC2)CC3)cc1OC
• InChI: InChI=1S/C28H33F4N3O3/c1-37-23-7-6-17(14-24(23)38-2)27-9-8-20(16-25(27)35(11-10-27)22-4-3-5-22)33-26(36)34-21-13-18(28(30,31)32)12-19(29)15-21/h6-7,12-15,20,22,25H,3-5,8-11,16H2,1-2H3,(H2,33,34,36)/t20-,25+,27-/m0/s1
• InChIKey: VOZWINOBGRWTQD-FESMNKHTSA-N
• XLogP: 6.10
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(3aS,6S,7aR)-1-cyclobutyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (CID 90754159) is 1-[(3aS,6S,7aR)-1-cyclobutyl-3a-(3,4-dimethoxyphenyl)-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,6S,7aR)-1-cyclobutyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(3aS,6S,7aR)-1-cyclobutyl-3a-(3,4-dimethoxyphenyl)-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(C2CCC2)CC3)cc1OC.

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

The InChIKey is VOZWINOBGRWTQD-FESMNKHTSA-N. The full InChI is InChI=1S/C28H33F4N3O3/c1-37-23-7-6-17(14-24(23)38-2)27-9-8-20(16-25(27)35(11-10-27)22-4-3-5-22)33-26(36)34-21-13-18(28(30,31)32)12-19(29)15-21/h6-7,12-15,20,22,25H,3-5,8-11,16H2,1-2H3,(H2,33,34,36)/t20-,25+,27-/m0/s1.

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

1-[(3aS,6S,7aR)-1-cyclobutyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 535.58 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6S,7aR)-1-cyclobutyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90754159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).