ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate

C18H15Cl2F3N2O3 — CID 2802328

IUPACethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H15Cl2F3N2O3/c1-2-28-16(27)17(18(21,22)23,24-14-8-4-7-13(20)10-14)25-15(26)11-5-3-6-12(19)9-11/h3-10,24H,2H2,1H3,(H,25,26)
InChIKeyGYXWWZDSCWFVJN-UHFFFAOYSA-N
MW435.23 g/mol
LogP4.66
Rot. Bonds6

About ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate

ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate (PubChem CID 2802328) has the molecular formula C18H15Cl2F3N2O3 and a molecular weight of 435.23 g/mol. Its IUPAC name is ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
PubChem CID2802328
Molecular FormulaC18H15Cl2F3N2O3
Molecular Weight435.23 g/mol
Exact Mass434.04
IUPAC Nameethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H15Cl2F3N2O3/c1-2-28-16(27)17(18(21,22)23,24-14-8-4-7-13(20)10-14)25-15(26)11-5-3-6-12(19)9-11/h3-10,24H,2H2,1H3,(H,25,26)
InChIKeyGYXWWZDSCWFVJN-UHFFFAOYSA-N
XLogP4.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.23
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate
CID 42555442
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 7037481
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate
CID 4103973
methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
CID 3337235
methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 5146392
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 563571
ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 579419
ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
CID 4294357

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate (CID 2802328) is ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate is CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate?
The InChIKey is GYXWWZDSCWFVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2O3/c1-2-28-16(27)17(18(21,22)23,24-14-8-4-7-13(20)10-14)25-15(26)11-5-3-6-12(19)9-11/h3-10,24H,2H2,1H3,(H,25,26).
What are the key properties of ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate?
ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate has a molecular weight of 435.23 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 2802328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).