(5S)-5-(aminomethyl)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one

C14H13F3N4O2 — CID 129071132

IUPAC(5S)-5-(aminomethyl)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2ccc(-c3cnn(C(F)F)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C14H13F3N4O2/c15-12-3-9(20-7-10(4-18)23-14(20)22)1-2-11(12)8-5-19-21(6-8)13(16)17/h1-3,5-6,10,13H,4,7,18H2/t10-/m0/s1
InChIKeyIBNVVJCJONAPDL-JTQLQIEISA-N
MW326.28 g/mol
LogP2.37
Rot. Bonds4

About (5S)-5-(aminomethyl)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 129071132) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one
PubChem CID129071132
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name(5S)-5-(aminomethyl)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2ccc(-c3cnn(C(F)F)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C14H13F3N4O2/c15-12-3-9(20-7-10(4-18)23-14(20)22)1-2-11(12)8-5-19-21(6-8)13(16)17/h1-3,5-6,10,13H,4,7,18H2/t10-/m0/s1
InChIKeyIBNVVJCJONAPDL-JTQLQIEISA-N
XLogP2.37
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(aminomethyl)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one (CID 129071132) is (5S)-5-(aminomethyl)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one is NC[C@H]1CN(c2ccc(-c3cnn(C(F)F)c3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is IBNVVJCJONAPDL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H13F3N4O2/c15-12-3-9(20-7-10(4-18)23-14(20)22)1-2-11(12)8-5-19-21(6-8)13(16)17/h1-3,5-6,10,13H,4,7,18H2/t10-/m0/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one?
(5S)-5-(aminomethyl)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 326.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 129071132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).