methyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate

C17H16F3N3O4 — CID 3732069

IUPACmethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate
SMILESCOC(=O)C(NC(=O)Nc1ccc(C)cn1)(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H16F3N3O4/c1-11-8-9-13(21-10-11)22-15(25)23-16(14(24)26-2,17(18,19)20)27-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,21,22,23,25)
InChIKeyBCNUFLBXWLGEMD-UHFFFAOYSA-N
MW383.33 g/mol
LogP3.02
Rot. Bonds5

About methyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate

methyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate (PubChem CID 3732069) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate
PubChem CID3732069
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Namemethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate
SMILESCOC(=O)C(NC(=O)Nc1ccc(C)cn1)(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H16F3N3O4/c1-11-8-9-13(21-10-11)22-15(25)23-16(14(24)26-2,17(18,19)20)27-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,21,22,23,25)
InChIKeyBCNUFLBXWLGEMD-UHFFFAOYSA-N
XLogP3.02
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.02
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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Related Compounds

N-(5-methyl-2-pyridinyl)-2-phenoxy-2-phenylacetamide
CID 60543327
1-[[2-(methoxymethyl)phenyl]methyl]-3-(5-methyl-2-pyridinyl)urea
CID 86788660
2-methoxy-N-methyl-N-[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-phenylpropanamide
CID 56782183
1-(3-fluoro-2-pyridinyl)-3-(5-methyl-2-pyridinyl)urea
CID 18682339
1-(2-methoxyethyl)-3-(5-methyl-2-pyridinyl)urea
CID 84600557
[3-[(5-methyl-2-pyridinyl)carbamoylamino]phenyl] acetate
CID 108865397
1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea
CID 99835817
methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 629469
1-[2-(2-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)urea
CID 108900165
4-(2-fluorophenoxy)-N-(5-methyl-2-pyridinyl)butanamide
CID 52714969
N,N'-bis(5-methyl-2-pyridinyl)-2-phenylpropanediamide
CID 3419355
N'-(2-methylphenyl)-N-(5-methyl-2-pyridinyl)oxamide
CID 44997230

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate (CID 3732069) is methyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate is COC(=O)C(NC(=O)Nc1ccc(C)cn1)(Oc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate?
The InChIKey is BCNUFLBXWLGEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c1-11-8-9-13(21-10-11)22-15(25)23-16(14(24)26-2,17(18,19)20)27-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,21,22,23,25).
What are the key properties of methyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate?
methyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate has a molecular weight of 383.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate is sourced from PubChem (CID 3732069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).