2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid

C15H17F4N3O3 — CID 140625313

IUPAC2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid
SMILESCC[C@H](C)[C@H]1CN(c2ncc(C(F)(F)F)cc2F)C(=O)N1CC(=O)O
InChIInChI=1S/C15H17F4N3O3/c1-3-8(2)11-6-22(14(25)21(11)7-12(23)24)13-10(16)4-9(5-20-13)15(17,18)19/h4-5,8,11H,3,6-7H2,1-2H3,(H,23,24)/t8-,11+/m0/s1
InChIKeyQYGUXQMGOFMONC-GZMMTYOYSA-N
MW363.31 g/mol
LogP2.98
Rot. Bonds5

About 2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid

2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid (PubChem CID 140625313) has the molecular formula C15H17F4N3O3 and a molecular weight of 363.31 g/mol. Its IUPAC name is 2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid
PubChem CID140625313
Molecular FormulaC15H17F4N3O3
Molecular Weight363.31 g/mol
Exact Mass363.12
IUPAC Name2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid
SMILESCC[C@H](C)[C@H]1CN(c2ncc(C(F)(F)F)cc2F)C(=O)N1CC(=O)O
InChIInChI=1S/C15H17F4N3O3/c1-3-8(2)11-6-22(14(25)21(11)7-12(23)24)13-10(16)4-9(5-20-13)15(17,18)19/h4-5,8,11H,3,6-7H2,1-2H3,(H,23,24)/t8-,11+/m0/s1
InChIKeyQYGUXQMGOFMONC-GZMMTYOYSA-N
XLogP2.98
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid (CID 140625313) is 2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid is CC[C@H](C)[C@H]1CN(c2ncc(C(F)(F)F)cc2F)C(=O)N1CC(=O)O.
What is the InChIKey of 2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid?
The InChIKey is QYGUXQMGOFMONC-GZMMTYOYSA-N. The full InChI is InChI=1S/C15H17F4N3O3/c1-3-8(2)11-6-22(14(25)21(11)7-12(23)24)13-10(16)4-9(5-20-13)15(17,18)19/h4-5,8,11H,3,6-7H2,1-2H3,(H,23,24)/t8-,11+/m0/s1.
What are the key properties of 2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid?
2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid has a molecular weight of 363.31 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 140625313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).