(2S)-4-amino-2-methyl-5-(2-oxo-1,3-oxazolidine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide

C17H17F3N4O4 — CID 156654910

IUPAC(2S)-4-amino-2-methyl-5-(2-oxo-1,3-oxazolidine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC[C@H]1CC(N)=C(C(=O)N2CCOC2=O)CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H17F3N4O4/c1-8-4-13(21)10(15(25)23-2-3-28-17(23)27)7-24(8)16(26)22-9-5-11(18)14(20)12(19)6-9/h5-6,8H,2-4,7,21H2,1H3,(H,22,26)/t8-/m0/s1
InChIKeyCRBRIOPVLGOCQX-QMMMGPOBSA-N
MW398.34 g/mol
LogP1.92
Rot. Bonds2

About (2S)-4-amino-2-methyl-5-(2-oxo-1,3-oxazolidine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide

(2S)-4-amino-2-methyl-5-(2-oxo-1,3-oxazolidine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 156654910) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is (2S)-4-amino-2-methyl-5-(2-oxo-1,3-oxazolidine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-amino-2-methyl-5-(2-oxo-1,3-oxazolidine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID156654910
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Name(2S)-4-amino-2-methyl-5-(2-oxo-1,3-oxazolidine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC[C@H]1CC(N)=C(C(=O)N2CCOC2=O)CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H17F3N4O4/c1-8-4-13(21)10(15(25)23-2-3-28-17(23)27)7-24(8)16(26)22-9-5-11(18)14(20)12(19)6-9/h5-6,8H,2-4,7,21H2,1H3,(H,22,26)/t8-/m0/s1
InChIKeyCRBRIOPVLGOCQX-QMMMGPOBSA-N
XLogP1.92
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-methyl-5-(2-oxo-1,3-oxazolidine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of (2S)-4-amino-2-methyl-5-(2-oxo-1,3-oxazolidine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 156654910) is (2S)-4-amino-2-methyl-5-(2-oxo-1,3-oxazolidine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for (2S)-4-amino-2-methyl-5-(2-oxo-1,3-oxazolidine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for (2S)-4-amino-2-methyl-5-(2-oxo-1,3-oxazolidine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide is C[C@H]1CC(N)=C(C(=O)N2CCOC2=O)CN1C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of (2S)-4-amino-2-methyl-5-(2-oxo-1,3-oxazolidine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is CRBRIOPVLGOCQX-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H17F3N4O4/c1-8-4-13(21)10(15(25)23-2-3-28-17(23)27)7-24(8)16(26)22-9-5-11(18)14(20)12(19)6-9/h5-6,8H,2-4,7,21H2,1H3,(H,22,26)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-2-methyl-5-(2-oxo-1,3-oxazolidine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
(2S)-4-amino-2-methyl-5-(2-oxo-1,3-oxazolidine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 398.34 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-methyl-5-(2-oxo-1,3-oxazolidine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 156654910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).