methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate

C17H16F4N3O3+ — CID 7301057

IUPACmethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate
SMILESCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1cccc(C)[nH+]1)C(F)(F)F
InChIInChI=1S/C17H15F4N3O3/c1-10-6-5-9-13(22-10)23-16(15(26)27-2,17(19,20)21)24-14(25)11-7-3-4-8-12(11)18/h3-9H,1-2H3,(H,22,23)(H,24,25)/p+1/t16-/m1/s1
InChIKeyJGZSTIALOXNOCA-MRXNPFEDSA-O
MW386.33 g/mol
LogP2.22
Rot. Bonds5

About methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate

methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate (PubChem CID 7301057) has the molecular formula C17H16F4N3O3+ and a molecular weight of 386.33 g/mol. Its IUPAC name is methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate
PubChem CID7301057
Molecular FormulaC17H16F4N3O3+
Molecular Weight386.33 g/mol
Exact Mass386.11
IUPAC Namemethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate
SMILESCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1cccc(C)[nH+]1)C(F)(F)F
InChIInChI=1S/C17H15F4N3O3/c1-10-6-5-9-13(22-10)23-16(15(26)27-2,17(19,20)21)24-14(25)11-7-3-4-8-12(11)18/h3-9H,1-2H3,(H,22,23)(H,24,25)/p+1/t16-/m1/s1
InChIKeyJGZSTIALOXNOCA-MRXNPFEDSA-O
XLogP2.22
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate
CID 4228459
ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 579419
ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 7035112
ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate
CID 92849426
methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate
CID 11836063
methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 629469
ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate
CID 3803099
methyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate
CID 7044215
ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 7035140
methyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
CID 5092630
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate
CID 3708601
2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 51072699

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate?
The IUPAC name of methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate (CID 7301057) is methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate.
What is the SMILES notation for methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate?
The canonical SMILES for methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate is COC(=O)[C@](NC(=O)c1ccccc1F)(Nc1cccc(C)[nH+]1)C(F)(F)F.
What is the InChIKey of methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate?
The InChIKey is JGZSTIALOXNOCA-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H15F4N3O3/c1-10-6-5-9-13(22-10)23-16(15(26)27-2,17(19,20)21)24-14(25)11-7-3-4-8-12(11)18/h3-9H,1-2H3,(H,22,23)(H,24,25)/p+1/t16-/m1/s1.
What are the key properties of methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate?
methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate has a molecular weight of 386.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate is sourced from PubChem (CID 7301057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).