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

C28H29F3N2O3S — CID 10029946

IUPACethyl 2-[4-[3-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
SMILESCCCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)c1cccc(Sc2ccc(CC(=O)OCC)cc2)c1
InChIInChI=1S/C28H29F3N2O3S/c1-3-5-17-33(27(35)32-22-13-11-21(12-14-22)28(29,30)31)23-7-6-8-25(19-23)37-24-15-9-20(10-16-24)18-26(34)36-4-2/h6-16,19H,3-5,17-18H2,1-2H3,(H,32,35)
InChIKeyXXGSPHINFBKZIO-UHFFFAOYSA-N
MW530.61 g/mol
LogP7.80
Rot. Bonds10

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

ethyl 2-[4-[3-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate (PubChem CID 10029946) has the molecular formula C28H29F3N2O3S and a molecular weight of 530.61 g/mol. Its IUPAC name is ethyl 2-[4-[3-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
PubChem CID10029946
Molecular FormulaC28H29F3N2O3S
Molecular Weight530.61 g/mol
Exact Mass530.19
IUPAC Nameethyl 2-[4-[3-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
SMILESCCCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)c1cccc(Sc2ccc(CC(=O)OCC)cc2)c1
InChIInChI=1S/C28H29F3N2O3S/c1-3-5-17-33(27(35)32-22-13-11-21(12-14-22)28(29,30)31)23-7-6-8-25(19-23)37-24-15-9-20(10-16-24)18-26(34)36-4-2/h6-16,19H,3-5,17-18H2,1-2H3,(H,32,35)
InChIKeyXXGSPHINFBKZIO-UHFFFAOYSA-N
XLogP7.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-{4-[(3,4-dihydro-2H-1,4-benzothiazine-4-carbonyl)amino]phenyl}acetate
CID 16020780
Ethyl 2-[4-({[1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-C]pyridin-2(1H)-YL]carbonyl}amino)phenyl]acetate
CID 16028579
methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate
CID 134956280
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
Ethyl 2-[4-[4-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
CID 11758170
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-[3-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[4-[3-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate (CID 10029946) is ethyl 2-[4-[3-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate is CCCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)c1cccc(Sc2ccc(CC(=O)OCC)cc2)c1.
What is the InChIKey of ethyl 2-[4-[3-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate?
The InChIKey is XXGSPHINFBKZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O3S/c1-3-5-17-33(27(35)32-22-13-11-21(12-14-22)28(29,30)31)23-7-6-8-25(19-23)37-24-15-9-20(10-16-24)18-26(34)36-4-2/h6-16,19H,3-5,17-18H2,1-2H3,(H,32,35).
What are the key properties of ethyl 2-[4-[3-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate?
ethyl 2-[4-[3-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate has a molecular weight of 530.61 g/mol, XLogP of 7.80, 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-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate is sourced from PubChem (CID 10029946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).