methyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate

C18H17F4N3O3 — CID 3355260

IUPACmethyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1cc(C)cc(C)n1)C(F)(F)F
InChIInChI=1S/C18H17F4N3O3/c1-10-8-11(2)23-14(9-10)24-17(16(27)28-3,18(20,21)22)25-15(26)12-4-6-13(19)7-5-12/h4-9H,1-3H3,(H,23,24)(H,25,26)
InChIKeyQXXYNCHZWLGGFU-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.11
Rot. Bonds5

About methyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate

methyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate (PubChem CID 3355260) has the molecular formula C18H17F4N3O3 and a molecular weight of 399.34 g/mol. Its IUPAC name is methyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
PubChem CID3355260
Molecular FormulaC18H17F4N3O3
Molecular Weight399.34 g/mol
Exact Mass399.12
IUPAC Namemethyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1cc(C)cc(C)n1)C(F)(F)F
InChIInChI=1S/C18H17F4N3O3/c1-10-8-11(2)23-14(9-10)24-17(16(27)28-3,18(20,21)22)25-15(26)12-4-6-13(19)7-5-12/h4-9H,1-3H3,(H,23,24)(H,25,26)
InChIKeyQXXYNCHZWLGGFU-UHFFFAOYSA-N
XLogP3.11
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate?
The IUPAC name of methyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate (CID 3355260) is methyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate is COC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1cc(C)cc(C)n1)C(F)(F)F.
What is the InChIKey of methyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate?
The InChIKey is QXXYNCHZWLGGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O3/c1-10-8-11(2)23-14(9-10)24-17(16(27)28-3,18(20,21)22)25-15(26)12-4-6-13(19)7-5-12/h4-9H,1-3H3,(H,23,24)(H,25,26).
What are the key properties of methyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate?
methyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate has a molecular weight of 399.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 3355260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).