(2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

C25H16F6N2O7 — CID 126384054

IUPAC(2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccncc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H16F6N2O7/c26-24(27,28)15-5-1-3-13(11-15)22(37)39-18(20(34)33-17-7-9-32-10-8-17)19(21(35)36)40-23(38)14-4-2-6-16(12-14)25(29,30)31/h1-12,18-19H,(H,35,36)(H,32,33,34)/t18-,19+/m1/s1
InChIKeyYCHLLIOALFCZGM-MOPGFXCFSA-N
MW570.40 g/mol
LogP4.59
Rot. Bonds8

About (2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

(2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (PubChem CID 126384054) has the molecular formula C25H16F6N2O7 and a molecular weight of 570.40 g/mol. Its IUPAC name is (2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
PubChem CID126384054
Molecular FormulaC25H16F6N2O7
Molecular Weight570.40 g/mol
Exact Mass570.09
IUPAC Name(2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccncc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H16F6N2O7/c26-24(27,28)15-5-1-3-13(11-15)22(37)39-18(20(34)33-17-7-9-32-10-8-17)19(21(35)36)40-23(38)14-4-2-6-16(12-14)25(29,30)31/h1-12,18-19H,(H,35,36)(H,32,33,34)/t18-,19+/m1/s1
InChIKeyYCHLLIOALFCZGM-MOPGFXCFSA-N
XLogP4.59
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.40
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126381276
(2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126382869
(2R,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126381277
2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid
CID 5099088
(2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392927
(2S,3S)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392926
(2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126380349
(2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126393163
(2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126374706
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The IUPAC name of (2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (CID 126384054) is (2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.
What is the SMILES notation for (2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The canonical SMILES for (2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccncc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The InChIKey is YCHLLIOALFCZGM-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H16F6N2O7/c26-24(27,28)15-5-1-3-13(11-15)22(37)39-18(20(34)33-17-7-9-32-10-8-17)19(21(35)36)40-23(38)14-4-2-6-16(12-14)25(29,30)31/h1-12,18-19H,(H,35,36)(H,32,33,34)/t18-,19+/m1/s1.
What are the key properties of (2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
(2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid has a molecular weight of 570.40 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is sourced from PubChem (CID 126384054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).