5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid

C19H18F3N3O4 — CID 70222130

IUPAC5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid
SMILESCOC(=O)/C(=C(\C)Nc1cccc(C(F)(F)F)c1)[C@H](N)c1ccc(C(=O)O)nc1
InChIInChI=1S/C19H18F3N3O4/c1-10(25-13-5-3-4-12(8-13)19(20,21)22)15(18(28)29-2)16(23)11-6-7-14(17(26)27)24-9-11/h3-9,16,25H,23H2,1-2H3,(H,26,27)/b15-10+/t16-/m1/s1
InChIKeyAZZASAFCYWMKHR-AAGJOFLKSA-N
MW409.36 g/mol
LogP3.36
Rot. Bonds6

About 5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid

5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid (PubChem CID 70222130) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is 5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid
PubChem CID70222130
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid
SMILESCOC(=O)/C(=C(\C)Nc1cccc(C(F)(F)F)c1)[C@H](N)c1ccc(C(=O)O)nc1
InChIInChI=1S/C19H18F3N3O4/c1-10(25-13-5-3-4-12(8-13)19(20,21)22)15(18(28)29-2)16(23)11-6-7-14(17(26)27)24-9-11/h3-9,16,25H,23H2,1-2H3,(H,26,27)/b15-10+/t16-/m1/s1
InChIKeyAZZASAFCYWMKHR-AAGJOFLKSA-N
XLogP3.36
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109186547
2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 69353363
5-(1-phenylethylamino)-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 109280985
(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 22690700
5-hydrazinyl-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 107377456
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
5-anilino-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 109289576
methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate
CID 3124212
2-(2,3-dihydroimidazo[1,2-a]imidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 154779267
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424

Frequently Asked Questions

What is the IUPAC name of 5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid (CID 70222130) is 5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid is COC(=O)/C(=C(\C)Nc1cccc(C(F)(F)F)c1)[C@H](N)c1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid?
The InChIKey is AZZASAFCYWMKHR-AAGJOFLKSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c1-10(25-13-5-3-4-12(8-13)19(20,21)22)15(18(28)29-2)16(23)11-6-7-14(17(26)27)24-9-11/h3-9,16,25H,23H2,1-2H3,(H,26,27)/b15-10+/t16-/m1/s1.
What are the key properties of 5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid?
5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid has a molecular weight of 409.36 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 70222130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).