3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

C25H23F4N3O6 — CID 155424010

IUPAC3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCc1cc(O)c(NC(=O)NC(CC(=O)O)c2cc(CF)cc(-c3cccc(OC(F)(F)F)c3)c2)c(=O)n1C
InChIInChI=1S/C25H23F4N3O6/c1-13-6-20(33)22(23(36)32(13)2)31-24(37)30-19(11-21(34)35)17-8-14(12-26)7-16(9-17)15-4-3-5-18(10-15)38-25(27,28)29/h3-10,19,33H,11-12H2,1-2H3,(H,34,35)(H2,30,31,37)
InChIKeyQGKXEGQDXYHFPK-UHFFFAOYSA-N
MW537.47 g/mol
LogP4.77
Rot. Bonds8

About 3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 155424010) has the molecular formula C25H23F4N3O6 and a molecular weight of 537.47 g/mol. Its IUPAC name is 3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID155424010
Molecular FormulaC25H23F4N3O6
Molecular Weight537.47 g/mol
Exact Mass537.15
IUPAC Name3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCc1cc(O)c(NC(=O)NC(CC(=O)O)c2cc(CF)cc(-c3cccc(OC(F)(F)F)c3)c2)c(=O)n1C
InChIInChI=1S/C25H23F4N3O6/c1-13-6-20(33)22(23(36)32(13)2)31-24(37)30-19(11-21(34)35)17-8-14(12-26)7-16(9-17)15-4-3-5-18(10-15)38-25(27,28)29/h3-10,19,33H,11-12H2,1-2H3,(H,34,35)(H2,30,31,37)
InChIKeyQGKXEGQDXYHFPK-UHFFFAOYSA-N
XLogP4.77
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.47
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 155424010) is 3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is Cc1cc(O)c(NC(=O)NC(CC(=O)O)c2cc(CF)cc(-c3cccc(OC(F)(F)F)c3)c2)c(=O)n1C.
What is the InChIKey of 3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is QGKXEGQDXYHFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O6/c1-13-6-20(33)22(23(36)32(13)2)31-24(37)30-19(11-21(34)35)17-8-14(12-26)7-16(9-17)15-4-3-5-18(10-15)38-25(27,28)29/h3-10,19,33H,11-12H2,1-2H3,(H,34,35)(H2,30,31,37).
What are the key properties of 3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 537.47 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 155424010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).