[2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

C24H20ClFN2O4 — CID 4260705

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESO=C(COC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)Nc1cccc(F)c1
InChIInChI=1S/C24H20ClFN2O4/c25-20-12-5-4-11-19(20)24(31)28-21(16-7-2-1-3-8-16)14-23(30)32-15-22(29)27-18-10-6-9-17(26)13-18/h1-13,21H,14-15H2,(H,27,29)(H,28,31)
InChIKeyNMHYNOGXALRHCR-UHFFFAOYSA-N
MW454.89 g/mol
LogP4.52
Rot. Bonds8

About [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

[2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (PubChem CID 4260705) has the molecular formula C24H20ClFN2O4 and a molecular weight of 454.89 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
PubChem CID4260705
Molecular FormulaC24H20ClFN2O4
Molecular Weight454.89 g/mol
Exact Mass454.11
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESO=C(COC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)Nc1cccc(F)c1
InChIInChI=1S/C24H20ClFN2O4/c25-20-12-5-4-11-19(20)24(31)28-21(16-7-2-1-3-8-16)14-23(30)32-15-22(29)27-18-10-6-9-17(26)13-18/h1-13,21H,14-15H2,(H,27,29)(H,28,31)
InChIKeyNMHYNOGXALRHCR-UHFFFAOYSA-N
XLogP4.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate with MolForge

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Related Compounds

Valategrast
CID 11563636
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-fluoro-6-methyl-benzoylamino)-propionic acid
CID 44461798
[2-(N-methylanilino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate
CID 2380399
[2-(4-Carbamoylanilino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 3549127
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 3557113
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 24686159
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 24983230
[(Cyanomethyl)(phenyl)carbamoyl]methyl 4-[(4-chlorophenyl)formamido]butanoate
CID 25163433
(2S)-2-[(2-chlorobenzoyl)amino]propionic acid [2-keto-2-(4-phenylpiperazino)ethyl] ester
CID 25163553
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2,6-difluoro-benzoylamino)-propionic acid
CID 44461691
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 4786922
Valategrast Hydrochloride
CID 11563635

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (CID 4260705) is [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is O=C(COC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is NMHYNOGXALRHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O4/c25-20-12-5-4-11-19(20)24(31)28-21(16-7-2-1-3-8-16)14-23(30)32-15-22(29)27-18-10-6-9-17(26)13-18/h1-13,21H,14-15H2,(H,27,29)(H,28,31).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 454.89 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 4260705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).