ethyl 2-[(4-carbamoylphenyl)carbamoylamino]-3,3,3-trifluoro-2-phenylpropanoate

C19H18F3N3O4 — CID 3724784

IUPACethyl 2-[(4-carbamoylphenyl)carbamoylamino]-3,3,3-trifluoro-2-phenylpropanoate
SMILESCCOC(=O)C(NC(=O)Nc1ccc(C(N)=O)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H18F3N3O4/c1-2-29-16(27)18(19(20,21)22,13-6-4-3-5-7-13)25-17(28)24-14-10-8-12(9-11-14)15(23)26/h3-11H,2H2,1H3,(H2,23,26)(H2,24,25,28)
InChIKeyJHEGGCZQQDSOHJ-UHFFFAOYSA-N
MW409.36 g/mol
LogP2.93
Rot. Bonds6

About ethyl 2-[(4-carbamoylphenyl)carbamoylamino]-3,3,3-trifluoro-2-phenylpropanoate

ethyl 2-[(4-carbamoylphenyl)carbamoylamino]-3,3,3-trifluoro-2-phenylpropanoate (PubChem CID 3724784) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is ethyl 2-[(4-carbamoylphenyl)carbamoylamino]-3,3,3-trifluoro-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-carbamoylphenyl)carbamoylamino]-3,3,3-trifluoro-2-phenylpropanoate
PubChem CID3724784
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Nameethyl 2-[(4-carbamoylphenyl)carbamoylamino]-3,3,3-trifluoro-2-phenylpropanoate
SMILESCCOC(=O)C(NC(=O)Nc1ccc(C(N)=O)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H18F3N3O4/c1-2-29-16(27)18(19(20,21)22,13-6-4-3-5-7-13)25-17(28)24-14-10-8-12(9-11-14)15(23)26/h3-11H,2H2,1H3,(H2,23,26)(H2,24,25,28)
InChIKeyJHEGGCZQQDSOHJ-UHFFFAOYSA-N
XLogP2.93
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-carbamoylphenyl)carbamoylamino]-3,3,3-trifluoro-2-phenylpropanoate?
The IUPAC name of ethyl 2-[(4-carbamoylphenyl)carbamoylamino]-3,3,3-trifluoro-2-phenylpropanoate (CID 3724784) is ethyl 2-[(4-carbamoylphenyl)carbamoylamino]-3,3,3-trifluoro-2-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(4-carbamoylphenyl)carbamoylamino]-3,3,3-trifluoro-2-phenylpropanoate?
The canonical SMILES for ethyl 2-[(4-carbamoylphenyl)carbamoylamino]-3,3,3-trifluoro-2-phenylpropanoate is CCOC(=O)C(NC(=O)Nc1ccc(C(N)=O)cc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[(4-carbamoylphenyl)carbamoylamino]-3,3,3-trifluoro-2-phenylpropanoate?
The InChIKey is JHEGGCZQQDSOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c1-2-29-16(27)18(19(20,21)22,13-6-4-3-5-7-13)25-17(28)24-14-10-8-12(9-11-14)15(23)26/h3-11H,2H2,1H3,(H2,23,26)(H2,24,25,28).
What are the key properties of ethyl 2-[(4-carbamoylphenyl)carbamoylamino]-3,3,3-trifluoro-2-phenylpropanoate?
ethyl 2-[(4-carbamoylphenyl)carbamoylamino]-3,3,3-trifluoro-2-phenylpropanoate has a molecular weight of 409.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-carbamoylphenyl)carbamoylamino]-3,3,3-trifluoro-2-phenylpropanoate is sourced from PubChem (CID 3724784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).