(2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid

C25H17ClF3NO7 — CID 51037777

IUPAC(2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESO=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C25H17ClF3NO7/c26-18-12-11-16(13-17(18)25(27,28)29)30-21(31)19(36-23(34)14-7-3-1-4-8-14)20(22(32)33)37-24(35)15-9-5-2-6-10-15/h1-13,19-20H,(H,30,31)(H,32,33)/t19-,20-/m1/s1
InChIKeyDAOHKUYVVSAKJH-WOJBJXKFSA-N
MW535.86 g/mol
LogP4.83
Rot. Bonds8

About (2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid

(2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (PubChem CID 51037777) has the molecular formula C25H17ClF3NO7 and a molecular weight of 535.86 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
PubChem CID51037777
Molecular FormulaC25H17ClF3NO7
Molecular Weight535.86 g/mol
Exact Mass535.06
IUPAC Name(2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESO=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C25H17ClF3NO7/c26-18-12-11-16(13-17(18)25(27,28)29)30-21(31)19(36-23(34)14-7-3-1-4-8-14)20(22(32)33)37-24(35)15-9-5-2-6-10-15/h1-13,19-20H,(H,30,31)(H,32,33)/t19-,20-/m1/s1
InChIKeyDAOHKUYVVSAKJH-WOJBJXKFSA-N
XLogP4.83
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.86
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 77425004
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 41301838
[4-chloro-3-(trifluoromethyl)anilino] benzoate
CID 174783175
(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid
CID 126380985
(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 41301568
2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 3432405
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate
CID 2394682
(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
CID 126388147
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-3-phenylpropanamide
CID 727661
(2R,3R)-4-(4-iodoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384591
(2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126388683

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (CID 51037777) is (2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of (2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The InChIKey is DAOHKUYVVSAKJH-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H17ClF3NO7/c26-18-12-11-16(13-17(18)25(27,28)29)30-21(31)19(36-23(34)14-7-3-1-4-8-14)20(22(32)33)37-24(35)15-9-5-2-6-10-15/h1-13,19-20H,(H,30,31)(H,32,33)/t19-,20-/m1/s1.
What are the key properties of (2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
(2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid has a molecular weight of 535.86 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 51037777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).