ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate

C17H15ClF3N3O3 — CID 2817894

IUPACethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1ccccn1)C(F)(F)F
InChIInChI=1S/C17H15ClF3N3O3/c1-2-27-15(26)16(17(19,20)21,23-13-9-5-6-10-22-13)24-14(25)11-7-3-4-8-12(11)18/h3-10H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyXIDCOIQJGXVSGM-UHFFFAOYSA-N
MW401.77 g/mol
LogP3.40
Rot. Bonds6

About ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate

ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate (PubChem CID 2817894) has the molecular formula C17H15ClF3N3O3 and a molecular weight of 401.77 g/mol. Its IUPAC name is ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
PubChem CID2817894
Molecular FormulaC17H15ClF3N3O3
Molecular Weight401.77 g/mol
Exact Mass401.08
IUPAC Nameethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1ccccn1)C(F)(F)F
InChIInChI=1S/C17H15ClF3N3O3/c1-2-27-15(26)16(17(19,20)21,23-13-9-5-6-10-22-13)24-14(25)11-7-3-4-8-12(11)18/h3-10H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyXIDCOIQJGXVSGM-UHFFFAOYSA-N
XLogP3.40
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 53.40
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 ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate?
The IUPAC name of ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate (CID 2817894) is ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate.
What is the SMILES notation for ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate?
The canonical SMILES for ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate is CCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1ccccn1)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate?
The InChIKey is XIDCOIQJGXVSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O3/c1-2-27-15(26)16(17(19,20)21,23-13-9-5-6-10-22-13)24-14(25)11-7-3-4-8-12(11)18/h3-10H,2H2,1H3,(H,22,23)(H,24,25).
What are the key properties of ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate?
ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate has a molecular weight of 401.77 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate is sourced from PubChem (CID 2817894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).