[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

C17H20ClF3N2O4 — CID 55321792

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C17H20ClF3N2O4/c1-3-10(2)14(23-15(25)11-4-6-12(18)7-5-11)16(26)27-8-13(24)22-9-17(19,20)21/h4-7,10,14H,3,8-9H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyAQJMPWKHONMKBJ-UHFFFAOYSA-N
MW408.80 g/mol
LogP2.71
Rot. Bonds8

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (PubChem CID 55321792) has the molecular formula C17H20ClF3N2O4 and a molecular weight of 408.80 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
PubChem CID55321792
Molecular FormulaC17H20ClF3N2O4
Molecular Weight408.80 g/mol
Exact Mass408.11
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C17H20ClF3N2O4/c1-3-10(2)14(23-15(25)11-4-6-12(18)7-5-11)16(26)27-8-13(24)22-9-17(19,20)21/h4-7,10,14H,3,8-9H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyAQJMPWKHONMKBJ-UHFFFAOYSA-N
XLogP2.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2455107
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55926693
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 78765173
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878582
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306858
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55321812
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2363260
[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 95152294
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 31119569
(4-methoxyphenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 16578612
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847899

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (CID 55321792) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is CCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The InChIKey is AQJMPWKHONMKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O4/c1-3-10(2)14(23-15(25)11-4-6-12(18)7-5-11)16(26)27-8-13(24)22-9-17(19,20)21/h4-7,10,14H,3,8-9H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate has a molecular weight of 408.80 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 55321792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).