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

C30H39F3N4O3 — CID 87980617

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

1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 87980617) has the molecular formula C30H39F3N4O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 87980617
• Molecular Formula: C30H39F3N4O3
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.30
• IUPAC Name: 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4)C[C@@H]2N(C2CCN(C)CC2)CC3)cc1OC
• InChI: InChI=1S/C30H39F3N4O3/c1-36-15-11-24(12-16-36)37-17-14-29(21-6-9-25(39-2)26(18-21)40-3)13-10-23(19-27(29)37)35-28(38)34-22-7-4-20(5-8-22)30(31,32)33/h4-9,18,23-24,27H,10-17,19H2,1-3H3,(H2,34,35,38)/t23-,27+,29+/m1/s1
• InChIKey: GHODXXAPJOICJZ-OVTKCHPXSA-N
• XLogP: 5.50
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 87980617) is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea is COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4)C[C@@H]2N(C2CCN(C)CC2)CC3)cc1OC.

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

The InChIKey is GHODXXAPJOICJZ-OVTKCHPXSA-N. The full InChI is InChI=1S/C30H39F3N4O3/c1-36-15-11-24(12-16-36)37-17-14-29(21-6-9-25(39-2)26(18-21)40-3)13-10-23(19-27(29)37)35-28(38)34-22-7-4-20(5-8-22)30(31,32)33/h4-9,18,23-24,27H,10-17,19H2,1-3H3,(H2,34,35,38)/t23-,27+,29+/m1/s1.

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

1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 560.66 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 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-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87980617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).