3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoic acid

C19H17Cl2F3N2O4 — CID 46939949

IUPAC3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoic acid
SMILESCC(c1ccc(C(=O)NCCC(=O)O)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H17Cl2F3N2O4/c1-10(18(30,19(22,23)24)12-4-6-25-15(21)9-12)13-3-2-11(8-14(13)20)17(29)26-7-5-16(27)28/h2-4,6,8-10,30H,5,7H2,1H3,(H,26,29)(H,27,28)
InChIKeyMJCYTBCQBDWWLR-UHFFFAOYSA-N
MW465.26 g/mol
LogP4.15
Rot. Bonds7

About 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoic acid

3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 46939949) has the molecular formula C19H17Cl2F3N2O4 and a molecular weight of 465.26 g/mol. Its IUPAC name is 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoic acid
PubChem CID46939949
Molecular FormulaC19H17Cl2F3N2O4
Molecular Weight465.26 g/mol
Exact Mass464.05
IUPAC Name3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoic acid
SMILESCC(c1ccc(C(=O)NCCC(=O)O)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H17Cl2F3N2O4/c1-10(18(30,19(22,23)24)12-4-6-25-15(21)9-12)13-3-2-11(8-14(13)20)17(29)26-7-5-16(27)28/h2-4,6,8-10,30H,5,7H2,1H3,(H,26,29)(H,27,28)
InChIKeyMJCYTBCQBDWWLR-UHFFFAOYSA-N
XLogP4.15
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2,3-Dichloro-N-[[4,4-difluoro-1-[6-(1-hydroxy-1-methyl-ethyl)-3-pyridyl]cyclohexyl]methyl]benzamide
CID 86716316
2-Chloro-N-[[4,4-difluoro-1-[6-(1-hydroxy-1-methyl-ethyl)-3-pyridyl]cyclohexyl]methyl]benzamide
CID 86716318
(+)-2,3-dichloro-N-(3-cyclopropyl-2-(6-(2-hydroxypropan-2-yl)pyridin-3-yl)propyl)benzamide
CID 86716340
(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid
CID 90060437
3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(2-methylpropyl)benzamide
CID 56676136
N-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-4,6-dimethylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155511948
3-[(2-Chloropyridine-4-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 92044316
{3-Chloro-4-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-phenyl}-acetic acid
CID 25254450
3-{3-Chloro-4-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-phenyl}-propionic acid
CID 25254451
N-{3-Chloro-4-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-phenyl}-benzamide
CID 25254771
3-{3-Chloro-4-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-benzoylamino}-propionic acid methyl ester
CID 46939948
3'-Chloro-4'-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-biphenyl-4-carboxylic acid methyl ester
CID 46939952

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoic acid (CID 46939949) is 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoic acid is CC(c1ccc(C(=O)NCCC(=O)O)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is MJCYTBCQBDWWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2O4/c1-10(18(30,19(22,23)24)12-4-6-25-15(21)9-12)13-3-2-11(8-14(13)20)17(29)26-7-5-16(27)28/h2-4,6,8-10,30H,5,7H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoic acid?
3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 465.26 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46939949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).