ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate

C18H18F3N3O3 — CID 16763863

IUPACethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate
SMILESCCOC(=O)C(NC(=O)Nc1cccc(C)n1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c1-3-27-15(25)17(18(19,20)21,13-9-5-4-6-10-13)24-16(26)23-14-11-7-8-12(2)22-14/h4-11H,3H2,1-2H3,(H2,22,23,24,26)
InChIKeyDHFZGHPGLHHCHG-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.53
Rot. Bonds5

About ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate

ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate (PubChem CID 16763863) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate
PubChem CID16763863
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Nameethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate
SMILESCCOC(=O)C(NC(=O)Nc1cccc(C)n1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c1-3-27-15(25)17(18(19,20)21,13-9-5-4-6-10-13)24-16(26)23-14-11-7-8-12(2)22-14/h4-11H,3H2,1-2H3,(H2,22,23,24,26)
InChIKeyDHFZGHPGLHHCHG-UHFFFAOYSA-N
XLogP3.53
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate (CID 16763863) is ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate is CCOC(=O)C(NC(=O)Nc1cccc(C)n1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate?
The InChIKey is DHFZGHPGLHHCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-3-27-15(25)17(18(19,20)21,13-9-5-4-6-10-13)24-16(26)23-14-11-7-8-12(2)22-14/h4-11H,3H2,1-2H3,(H2,22,23,24,26).
What are the key properties of ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate?
ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate has a molecular weight of 381.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate is sourced from PubChem (CID 16763863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).