methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate

C18H18F3N3O4 — CID 4671461

IUPACmethyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)c1ccccc1OC)(Nc1cc(C)ccn1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O4/c1-11-8-9-22-14(10-11)23-17(16(26)28-3,18(19,20)21)24-15(25)12-6-4-5-7-13(12)27-2/h4-10H,1-3H3,(H,22,23)(H,24,25)
InChIKeyLGZVXRSPODHNEP-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.67
Rot. Bonds6

About methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate

methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate (PubChem CID 4671461) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate
PubChem CID4671461
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Namemethyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)c1ccccc1OC)(Nc1cc(C)ccn1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O4/c1-11-8-9-22-14(10-11)23-17(16(26)28-3,18(19,20)21)24-15(25)12-6-4-5-7-13(12)27-2/h4-10H,1-3H3,(H,22,23)(H,24,25)
InChIKeyLGZVXRSPODHNEP-UHFFFAOYSA-N
XLogP2.67
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate with MolForge

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Related Compounds

ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
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
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate
CID 3580849
ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 7035140
methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
CID 3337235
N-(2-methoxyphenyl)-N'-(4-methyl-2-pyridinyl)oxamide
CID 45000000
methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate
CID 7301057
2-methoxy-N-pyridin-2-ylbenzamide;trihydrochloride
CID 175760684
4-bromo-2-methoxy-N-(4-methyl-2-pyridinyl)benzamide
CID 78988670
5-chloro-2-methoxy-N-(4-methyl-2-pyridinyl)benzamide
CID 762528
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate
CID 3708601

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate (CID 4671461) is methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate is COC(=O)C(NC(=O)c1ccccc1OC)(Nc1cc(C)ccn1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is LGZVXRSPODHNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-11-8-9-22-14(10-11)23-17(16(26)28-3,18(19,20)21)24-15(25)12-6-4-5-7-13(12)27-2/h4-10H,1-3H3,(H,22,23)(H,24,25).
What are the key properties of methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate?
methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 397.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 4671461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).