[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C25H21F5N2O5 — CID 121463840

IUPAC[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)NC(C(=O)O[C@@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)C(F)(F)F)c1O
InChIInChI=1S/C25H21F5N2O5/c1-13(19(14-3-7-16(26)8-4-14)15-5-9-17(27)10-6-15)37-24(35)22(25(28,29)30)32-23(34)20-21(33)18(36-2)11-12-31-20/h3-13,19,22,33H,1-2H3,(H,32,34)/t13-,22?/m0/s1
InChIKeyCFUUGJLLBDXZHH-JHAYDQECSA-N
MW524.44 g/mol
LogP4.50
Rot. Bonds8

About [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121463840) has the molecular formula C25H21F5N2O5 and a molecular weight of 524.44 g/mol. Its IUPAC name is [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID121463840
Molecular FormulaC25H21F5N2O5
Molecular Weight524.44 g/mol
Exact Mass524.14
IUPAC Name[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)NC(C(=O)O[C@@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)C(F)(F)F)c1O
InChIInChI=1S/C25H21F5N2O5/c1-13(19(14-3-7-16(26)8-4-14)15-5-9-17(27)10-6-15)37-24(35)22(25(28,29)30)32-23(34)20-21(33)18(36-2)11-12-31-20/h3-13,19,22,33H,1-2H3,(H,32,34)/t13-,22?/m0/s1
InChIKeyCFUUGJLLBDXZHH-JHAYDQECSA-N
XLogP4.50
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate
CID 121463633
[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472781
[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199293
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463585
[4-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462969
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463907
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463453
[(2R,3R)-3-(4-fluoro-2-methoxyphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473130
3-hydroxy-4-methoxy-N-propan-2-ylpyridine-2-carboxamide
CID 142553714
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137426465
3-hydroxy-4-methoxy-N-[1-(4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 142046009
[(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463964

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121463840) is [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)NC(C(=O)O[C@@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)C(F)(F)F)c1O.
What is the InChIKey of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is CFUUGJLLBDXZHH-JHAYDQECSA-N. The full InChI is InChI=1S/C25H21F5N2O5/c1-13(19(14-3-7-16(26)8-4-14)15-5-9-17(27)10-6-15)37-24(35)22(25(28,29)30)32-23(34)20-21(33)18(36-2)11-12-31-20/h3-13,19,22,33H,1-2H3,(H,32,34)/t13-,22?/m0/s1.
What are the key properties of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 524.44 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121463840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).