(4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C28H35F3N4O3 — CID 118880448

IUPAC(4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCCN(c1ncc(N2CCC2)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCOCC1
InChIInChI=1S/C28H35F3N4O3/c1-4-34(23-6-10-37-11-7-23)26-21(15-24(16-32-26)33-8-5-9-33)17-35-19(3)25(38-27(35)36)20-12-18(2)13-22(14-20)28(29,30)31/h12-16,19,23,25H,4-11,17H2,1-3H3/t19-,25-/m0/s1
InChIKeyDKEYGCVQHNWJGL-DFBJGRDBSA-N
MW532.61 g/mol
LogP5.71
Rot. Bonds7

About (4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 118880448) has the molecular formula C28H35F3N4O3 and a molecular weight of 532.61 g/mol. Its IUPAC name is (4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID118880448
Molecular FormulaC28H35F3N4O3
Molecular Weight532.61 g/mol
Exact Mass532.27
IUPAC Name(4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCCN(c1ncc(N2CCC2)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCOCC1
InChIInChI=1S/C28H35F3N4O3/c1-4-34(23-6-10-37-11-7-23)26-21(15-24(16-32-26)33-8-5-9-33)17-35-19(3)25(38-27(35)36)20-12-18(2)13-22(14-20)28(29,30)31/h12-16,19,23,25H,4-11,17H2,1-3H3/t19-,25-/m0/s1
InChIKeyDKEYGCVQHNWJGL-DFBJGRDBSA-N
XLogP5.71
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 118880448) is (4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is CCN(c1ncc(N2CCC2)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCOCC1.
What is the InChIKey of (4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is DKEYGCVQHNWJGL-DFBJGRDBSA-N. The full InChI is InChI=1S/C28H35F3N4O3/c1-4-34(23-6-10-37-11-7-23)26-21(15-24(16-32-26)33-8-5-9-33)17-35-19(3)25(38-27(35)36)20-12-18(2)13-22(14-20)28(29,30)31/h12-16,19,23,25H,4-11,17H2,1-3H3/t19-,25-/m0/s1.
What are the key properties of (4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 532.61 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118880448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).