ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate

C33H31F3N2O3S — CID 10483595

About ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate

ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate (PubChem CID 10483595) has the molecular formula C33H31F3N2O3S and a molecular weight of 592.68 g/mol. Its IUPAC name is ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
• PubChem CID: 10483595
• Molecular Formula: C33H31F3N2O3S
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.20
• IUPAC Name: ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(Sc2cccc(N(CCCc3ccccc3)C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1
• InChI: InChI=1S/C33H31F3N2O3S/c1-2-41-31(39)22-25-13-19-29(20-14-25)42-30-12-6-11-28(23-30)38(21-7-10-24-8-4-3-5-9-24)32(40)37-27-17-15-26(16-18-27)33(34,35)36/h3-6,8-9,11-20,23H,2,7,10,21-22H2,1H3,(H,37,40)
• InChIKey: XSDCJNJCYSBCAO-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate?

The IUPAC name of ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate (CID 10483595) is ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate?

The canonical SMILES for ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate is CCOC(=O)Cc1ccc(Sc2cccc(N(CCCc3ccccc3)C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1.

What is the InChIKey of ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate?

The InChIKey is XSDCJNJCYSBCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N2O3S/c1-2-41-31(39)22-25-13-19-29(20-14-25)42-30-12-6-11-28(23-30)38(21-7-10-24-8-4-3-5-9-24)32(40)37-27-17-15-26(16-18-27)33(34,35)36/h3-6,8-9,11-20,23H,2,7,10,21-22H2,1H3,(H,37,40).

What are the key properties of ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate?

ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate has a molecular weight of 592.68 g/mol, XLogP of 8.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate is sourced from PubChem (CID 10483595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).