[5-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]boronic acid

C16H16BF3N2O5 — CID 170701106

IUPAC[5-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]boronic acid
SMILESC[C@H](CO)NC(=O)c1cnc(Oc2ccc(C(F)(F)F)cc2)c(B(O)O)c1
InChIInChI=1S/C16H16BF3N2O5/c1-9(8-23)22-14(24)10-6-13(17(25)26)15(21-7-10)27-12-4-2-11(3-5-12)16(18,19)20/h2-7,9,23,25-26H,8H2,1H3,(H,22,24)/t9-/m1/s1
InChIKeyKBDBEODTBSBBAC-SECBINFHSA-N
MW384.12 g/mol
LogP0.68
Rot. Bonds6

About [5-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]boronic acid

[5-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]boronic acid (PubChem CID 170701106) has the molecular formula C16H16BF3N2O5 and a molecular weight of 384.12 g/mol. Its IUPAC name is [5-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]boronic acid
PubChem CID170701106
Molecular FormulaC16H16BF3N2O5
Molecular Weight384.12 g/mol
Exact Mass384.11
IUPAC Name[5-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]boronic acid
SMILESC[C@H](CO)NC(=O)c1cnc(Oc2ccc(C(F)(F)F)cc2)c(B(O)O)c1
InChIInChI=1S/C16H16BF3N2O5/c1-9(8-23)22-14(24)10-6-13(17(25)26)15(21-7-10)27-12-4-2-11(3-5-12)16(18,19)20/h2-7,9,23,25-26H,8H2,1H3,(H,22,24)/t9-/m1/s1
InChIKeyKBDBEODTBSBBAC-SECBINFHSA-N
XLogP0.68
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.12
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 170701061
N-[(2R)-1-hydroxypropan-2-yl]-5-(5-methyl-1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 170701164
N-[(2R)-1-hydroxypropan-2-yl]-5-(6-methyl-2-pyridinyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 170701261
5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyridine-3-carboxamide
CID 170701273
N-[(2S,3S)-1,3-dihydroxybutan-2-yl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 170701311
5-bromo-6-(4-cyclopropylphenoxy)-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide
CID 170701026
N-[(1R)-1-cyclopropyl-2-hydroxyethyl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 170701098
N-[(2S)-1-methoxypropan-2-yl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
CID 155214032
methyl 5-fluoro-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 146305884
N-(1-hydroxypentan-3-yl)-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 170701047
6-(4-ethylphenoxy)-N-[(2R)-1-hydroxypropan-2-yl]-5-(1-methylpyrazol-3-yl)pyridine-3-carboxamide
CID 170701165
5-(3-fluorophenyl)-N-[(2R)-1-hydroxybutan-2-yl]-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 170701194

Frequently Asked Questions

What is the IUPAC name of [5-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]boronic acid?
The IUPAC name of [5-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]boronic acid (CID 170701106) is [5-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]boronic acid?
The canonical SMILES for [5-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]boronic acid is C[C@H](CO)NC(=O)c1cnc(Oc2ccc(C(F)(F)F)cc2)c(B(O)O)c1.
What is the InChIKey of [5-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]boronic acid?
The InChIKey is KBDBEODTBSBBAC-SECBINFHSA-N. The full InChI is InChI=1S/C16H16BF3N2O5/c1-9(8-23)22-14(24)10-6-13(17(25)26)15(21-7-10)27-12-4-2-11(3-5-12)16(18,19)20/h2-7,9,23,25-26H,8H2,1H3,(H,22,24)/t9-/m1/s1.
What are the key properties of [5-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]boronic acid?
[5-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]boronic acid has a molecular weight of 384.12 g/mol, XLogP of 0.68, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]boronic acid is sourced from PubChem (CID 170701106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).