methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride

C15H20ClF3N2O4 — CID 120562030

IUPACmethyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(NC(=O)CCC(C)N)c(OCC(F)(F)F)c1.Cl
InChIInChI=1S/C15H19F3N2O4.ClH/c1-9(19)3-6-13(21)20-11-5-4-10(14(22)23-2)7-12(11)24-8-15(16,17)18;/h4-5,7,9H,3,6,8,19H2,1-2H3,(H,20,21);1H
InChIKeyAQYCABJSLISQDC-UHFFFAOYSA-N
MW384.78 g/mol
LogP2.90
Rot. Bonds7

About methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride

methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride (PubChem CID 120562030) has the molecular formula C15H20ClF3N2O4 and a molecular weight of 384.78 g/mol. Its IUPAC name is methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
PubChem CID120562030
Molecular FormulaC15H20ClF3N2O4
Molecular Weight384.78 g/mol
Exact Mass384.11
IUPAC Namemethyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(NC(=O)CCC(C)N)c(OCC(F)(F)F)c1.Cl
InChIInChI=1S/C15H19F3N2O4.ClH/c1-9(19)3-6-13(21)20-11-5-4-10(14(22)23-2)7-12(11)24-8-15(16,17)18;/h4-5,7,9H,3,6,8,19H2,1-2H3,(H,20,21);1H
InChIKeyAQYCABJSLISQDC-UHFFFAOYSA-N
XLogP2.90
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pentanamide
CID 120559676
3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122079216
methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
CID 119314709
methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
CID 90111403
4-amino-N-[3-(2,2,2-trifluoroethoxy)phenyl]pentanamide
CID 120560452
4-amino-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 119302270
4-amino-N-[2-propoxy-5-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 120558845
methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate
CID 82350119
7-amino-N-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]heptanamide;hydrochloride
CID 119785431
methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate
CID 138986364
4-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 120559768
methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate
CID 82350205

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride?
The IUPAC name of methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride (CID 120562030) is methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride.
What is the SMILES notation for methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride?
The canonical SMILES for methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride is COC(=O)c1ccc(NC(=O)CCC(C)N)c(OCC(F)(F)F)c1.Cl.
What is the InChIKey of methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride?
The InChIKey is AQYCABJSLISQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4.ClH/c1-9(19)3-6-13(21)20-11-5-4-10(14(22)23-2)7-12(11)24-8-15(16,17)18;/h4-5,7,9H,3,6,8,19H2,1-2H3,(H,20,21);1H.
What are the key properties of methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride?
methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride has a molecular weight of 384.78 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride is sourced from PubChem (CID 120562030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).