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

C27H33ClF3N3O3 — CID 91167807

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

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 91167807) has the molecular formula C27H33ClF3N3O3 and a molecular weight of 540.03 g/mol. Its IUPAC name is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 91167807
• Molecular Formula: C27H33ClF3N3O3
• Molecular Weight: 540.03 g/mol
• Exact Mass: 539.22
• IUPAC Name: 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc([C@@]23CC[C@H](NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C[C@H]2N(C(C)C)CC3)cc1OC
• InChI: InChI=1S/C27H33ClF3N3O3/c1-16(2)34-12-11-26(17-5-8-22(36-3)23(13-17)37-4)10-9-19(15-24(26)34)33-25(35)32-18-6-7-21(28)20(14-18)27(29,30)31/h5-8,13-14,16,19,24H,9-12,15H2,1-4H3,(H2,32,33,35)/t19-,24+,26-/m0/s1
• InChIKey: BJLYEPYREZEBOI-LNXUECGXSA-N
• XLogP: 6.47
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.03
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 91167807) is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is COc1ccc([C@@]23CC[C@H](NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C[C@H]2N(C(C)C)CC3)cc1OC.

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

The InChIKey is BJLYEPYREZEBOI-LNXUECGXSA-N. The full InChI is InChI=1S/C27H33ClF3N3O3/c1-16(2)34-12-11-26(17-5-8-22(36-3)23(13-17)37-4)10-9-19(15-24(26)34)33-25(35)32-18-6-7-21(28)20(14-18)27(29,30)31/h5-8,13-14,16,19,24H,9-12,15H2,1-4H3,(H2,32,33,35)/t19-,24+,26-/m0/s1.

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

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 540.03 g/mol, XLogP of 6.47, 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)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 91167807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).