3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride

C17H24Cl3F3N2O5 — CID 86652691

IUPAC3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride
SMILESCOC(=O)CCCNCCN(CCC(=O)O)c1ccc(OC(F)(F)F)c(Cl)c1.Cl.Cl
InChIInChI=1S/C17H22ClF3N2O5.2ClH/c1-27-16(26)3-2-7-22-8-10-23(9-6-15(24)25)12-4-5-14(13(18)11-12)28-17(19,20)21;;/h4-5,11,22H,2-3,6-10H2,1H3,(H,24,25);2*1H
InChIKeyUVRILKWCQISMRJ-UHFFFAOYSA-N
MW499.74 g/mol
LogP3.91
Rot. Bonds12

About 3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride

3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride (PubChem CID 86652691) has the molecular formula C17H24Cl3F3N2O5 and a molecular weight of 499.74 g/mol. Its IUPAC name is 3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride
PubChem CID86652691
Molecular FormulaC17H24Cl3F3N2O5
Molecular Weight499.74 g/mol
Exact Mass498.07
IUPAC Name3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride
SMILESCOC(=O)CCCNCCN(CCC(=O)O)c1ccc(OC(F)(F)F)c(Cl)c1.Cl.Cl
InChIInChI=1S/C17H22ClF3N2O5.2ClH/c1-27-16(26)3-2-7-22-8-10-23(9-6-15(24)25)12-4-5-14(13(18)11-12)28-17(19,20)21;;/h4-5,11,22H,2-3,6-10H2,1H3,(H,24,25);2*1H
InChIKeyUVRILKWCQISMRJ-UHFFFAOYSA-N
XLogP3.91
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.74
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate
CID 67074409
tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate
CID 67074007
3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid
CID 82319809
4-[(4-methoxy-4-oxobutyl)amino]butanoic acid
CID 139888388
4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid
CID 100521803
methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101485319
3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid
CID 82317933
3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid
CID 82318103
methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate
CID 83321645
methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171208232
methyl 4-[4-(dimethylamino)anilino]butanoate
CID 43617051
methyl 4-(4-amino-2-chlorophenoxy)butanoate
CID 43377677

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride?
The IUPAC name of 3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride (CID 86652691) is 3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride is COC(=O)CCCNCCN(CCC(=O)O)c1ccc(OC(F)(F)F)c(Cl)c1.Cl.Cl.
What is the InChIKey of 3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride?
The InChIKey is UVRILKWCQISMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3N2O5.2ClH/c1-27-16(26)3-2-7-22-8-10-23(9-6-15(24)25)12-4-5-14(13(18)11-12)28-17(19,20)21;;/h4-5,11,22H,2-3,6-10H2,1H3,(H,24,25);2*1H.
What are the key properties of 3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride?
3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride has a molecular weight of 499.74 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride is sourced from PubChem (CID 86652691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).