[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C19H17F3N2O4 — CID 31594793

IUPAC[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESO=C(O[C@H](C(=O)NC1CC1)c1ccccc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)11-27-15-9-6-13(10-23-15)18(26)28-16(12-4-2-1-3-5-12)17(25)24-14-7-8-14/h1-6,9-10,14,16H,7-8,11H2,(H,24,25)/t16-/m0/s1
InChIKeyKRDNMSNYCNEAHG-INIZCTEOSA-N
MW394.35 g/mol
LogP3.20
Rot. Bonds7

About [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 31594793) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
PubChem CID31594793
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESO=C(O[C@H](C(=O)NC1CC1)c1ccccc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)11-27-15-9-6-13(10-23-15)18(26)28-16(12-4-2-1-3-5-12)17(25)24-14-7-8-14/h1-6,9-10,14,16H,7-8,11H2,(H,24,25)/t16-/m0/s1
InChIKeyKRDNMSNYCNEAHG-INIZCTEOSA-N
XLogP3.20
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

VU0404251
CID 58368068
N-benzyl-6-(3,3,3-trifluoropropoxy)nicotinamide
CID 45487805
[2-(Benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2346507
[2-[(4-Methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2359496
N-[3-(2-p-Tolyloxy-acetylamino)-propyl]-nicotinamide
CID 2988570
[1-(4-Ethylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 4215262
6-Cyclopropylmethoxy-5-(4-fluoro-phenyl)-N-((1R,2R)-2-hydroxy-cyclohexyl)-nicotinamide
CID 11951655
6-Cyclopropylmethoxy-N-((trans)-2-hydroxy-cyclohexyl)-5-(4-trifluoromethyl-phenyl)-nicotinamide
CID 11951656
6-Cyclopropylmethoxy-N-((trans)-2-hydroxy-cyclohexyl)-5-(4-trifluoromethoxy-phenyl)-nicotinamide
CID 11951657
[5-(4-Fluorophenylcarbamoyl)Pyridin-2-Yloxy]Acetic Acid Ethyl Ester
CID 15981316
3-Methylbutyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]oxy]acetate
CID 15981317
Cyclohexyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]oxy]acetate
CID 15981347

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 31594793) is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is O=C(O[C@H](C(=O)NC1CC1)c1ccccc1)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The InChIKey is KRDNMSNYCNEAHG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c20-19(21,22)11-27-15-9-6-13(10-23-15)18(26)28-16(12-4-2-1-3-5-12)17(25)24-14-7-8-14/h1-6,9-10,14,16H,7-8,11H2,(H,24,25)/t16-/m0/s1.
What are the key properties of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 394.35 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 31594793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).