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

C33H31F3N2O3S — CID 11758170

IUPACethyl 2-[4-[4-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(Sc2ccc(N(CCCc3ccccc3)C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C33H31F3N2O3S/c1-2-41-31(39)23-25-10-18-29(19-11-25)42-30-20-16-28(17-21-30)38(22-6-9-24-7-4-3-5-8-24)32(40)37-27-14-12-26(13-15-27)33(34,35)36/h3-5,7-8,10-21H,2,6,9,22-23H2,1H3,(H,37,40)
InChIKeyXKVVCWBDPHIISI-UHFFFAOYSA-N
MW592.68 g/mol
LogP8.63
Rot. Bonds11

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

ethyl 2-[4-[4-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate (PubChem CID 11758170) has the molecular formula C33H31F3N2O3S and a molecular weight of 592.68 g/mol. Its IUPAC name is ethyl 2-[4-[4-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
PubChem CID11758170
Molecular FormulaC33H31F3N2O3S
Molecular Weight592.68 g/mol
Exact Mass592.20
IUPAC Nameethyl 2-[4-[4-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(Sc2ccc(N(CCCc3ccccc3)C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C33H31F3N2O3S/c1-2-41-31(39)23-25-10-18-29(19-11-25)42-30-20-16-28(17-21-30)38(22-6-9-24-7-4-3-5-8-24)32(40)37-27-14-12-26(13-15-27)33(34,35)36/h3-5,7-8,10-21H,2,6,9,22-23H2,1H3,(H,37,40)
InChIKeyXKVVCWBDPHIISI-UHFFFAOYSA-N
XLogP8.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

Ethyl 2-{4-[(3,4-dihydro-2H-1,4-benzothiazine-4-carbonyl)amino]phenyl}acetate
CID 16020780
methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate
CID 134956280
Ethyl 2-[4-[3-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
CID 10029946
2-[4-[3-[3-Phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
CID 10076601
2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic Acid
CID 10325109
2-[4-[3-[2-Phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
CID 10482681
Ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
CID 10483595
methyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate
CID 67483146
2-[4-[4-[Heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]butanoic acid
CID 69642554
2-[4-[3-[Butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
CID 69642635
2-[4-[4-[2-Phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]butanoic acid
CID 69642890
2-[4-[3-[3-Phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]butanoic acid
CID 69642941

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate (CID 11758170) is ethyl 2-[4-[4-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate is CCOC(=O)Cc1ccc(Sc2ccc(N(CCCc3ccccc3)C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate?
The InChIKey is XKVVCWBDPHIISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N2O3S/c1-2-41-31(39)23-25-10-18-29(19-11-25)42-30-20-16-28(17-21-30)38(22-6-9-24-7-4-3-5-8-24)32(40)37-27-14-12-26(13-15-27)33(34,35)36/h3-5,7-8,10-21H,2,6,9,22-23H2,1H3,(H,37,40).
What are the key properties of ethyl 2-[4-[4-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate?
ethyl 2-[4-[4-[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-[4-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate is sourced from PubChem (CID 11758170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).