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

C32H29F3N2O3S — CID 140500744

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

ethyl 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate (PubChem CID 140500744) has the molecular formula C32H29F3N2O3S and a molecular weight of 578.66 g/mol. Its IUPAC name is ethyl 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
• PubChem CID: 140500744
• Molecular Formula: C32H29F3N2O3S
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.19
• IUPAC Name: ethyl 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(Sc2cccc(N(CCc3ccccc3)C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1
• InChI: InChI=1S/C32H29F3N2O3S/c1-2-40-30(38)21-24-11-17-28(18-12-24)41-29-10-6-9-27(22-29)37(20-19-23-7-4-3-5-8-23)31(39)36-26-15-13-25(14-16-26)32(33,34)35/h3-18,22H,2,19-21H2,1H3,(H,36,39)
• InChIKey: NAMUAPWKIONYPP-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate (CID 140500744) is ethyl 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate.

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

The canonical SMILES for ethyl 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate is CCOC(=O)Cc1ccc(Sc2cccc(N(CCc3ccccc3)C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1.

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

The InChIKey is NAMUAPWKIONYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N2O3S/c1-2-40-30(38)21-24-11-17-28(18-12-24)41-29-10-6-9-27(22-29)37(20-19-23-7-4-3-5-8-23)31(39)36-26-15-13-25(14-16-26)32(33,34)35/h3-18,22H,2,19-21H2,1H3,(H,36,39).

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

ethyl 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate has a molecular weight of 578.66 g/mol, XLogP of 8.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate is sourced from PubChem (CID 140500744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).