ethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate

C24H36F3NO5S — CID 145227636

IUPACethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate
SMILESCCOC(=O)CNCCCCCS(=O)(=O)CC[C@@H](C)c1ccc(C(F)(F)F)c(OCC2CC2)c1
InChIInChI=1S/C24H36F3NO5S/c1-3-32-23(29)16-28-12-5-4-6-13-34(30,31)14-11-18(2)20-9-10-21(24(25,26)27)22(15-20)33-17-19-7-8-19/h9-10,15,18-19,28H,3-8,11-14,16-17H2,1-2H3/t18-/m1/s1
InChIKeyKEBXIHVQUOQONS-GOSISDBHSA-N
MW507.62 g/mol
LogP4.73
Rot. Bonds16

About ethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate

ethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate (PubChem CID 145227636) has the molecular formula C24H36F3NO5S and a molecular weight of 507.62 g/mol. Its IUPAC name is ethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate
PubChem CID145227636
Molecular FormulaC24H36F3NO5S
Molecular Weight507.62 g/mol
Exact Mass507.23
IUPAC Nameethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate
SMILESCCOC(=O)CNCCCCCS(=O)(=O)CC[C@@H](C)c1ccc(C(F)(F)F)c(OCC2CC2)c1
InChIInChI=1S/C24H36F3NO5S/c1-3-32-23(29)16-28-12-5-4-6-13-34(30,31)14-11-18(2)20-9-10-21(24(25,26)27)22(15-20)33-17-19-7-8-19/h9-10,15,18-19,28H,3-8,11-14,16-17H2,1-2H3/t18-/m1/s1
InChIKeyKEBXIHVQUOQONS-GOSISDBHSA-N
XLogP4.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate
CID 135198103
1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 134541503
2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid
CID 135186512
(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]-N-methylethanamine
CID 134558220
ethyl 2-[[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-methylsulfamoyl]amino]acetate
CID 134553660
N-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 145227534
4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene
CID 146228264
1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 161120964
ethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate
CID 158673498
2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid
CID 135186535
ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate
CID 154023971
4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene
CID 58218476

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate?
The IUPAC name of ethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate (CID 145227636) is ethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate.
What is the SMILES notation for ethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate?
The canonical SMILES for ethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate is CCOC(=O)CNCCCCCS(=O)(=O)CC[C@@H](C)c1ccc(C(F)(F)F)c(OCC2CC2)c1.
What is the InChIKey of ethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate?
The InChIKey is KEBXIHVQUOQONS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H36F3NO5S/c1-3-32-23(29)16-28-12-5-4-6-13-34(30,31)14-11-18(2)20-9-10-21(24(25,26)27)22(15-20)33-17-19-7-8-19/h9-10,15,18-19,28H,3-8,11-14,16-17H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate?
ethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate has a molecular weight of 507.62 g/mol, XLogP of 4.73, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate is sourced from PubChem (CID 145227636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).