disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate

C24H20F3N3Na2O6 — CID 140935778

IUPACdisodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate
SMILESCc1ccccc1-c1cc([C@H](CC(=O)[O-])NC(=O)Nc2c([O-])ccn(C)c2=O)ccc1OC(F)(F)F.[Na+].[Na+]
InChIInChI=1S/C24H22F3N3O6.2Na/c1-13-5-3-4-6-15(13)16-11-14(7-8-19(16)36-24(25,26)27)17(12-20(32)33)28-23(35)29-21-18(31)9-10-30(2)22(21)34;;/h3-11,17,31H,12H2,1-2H3,(H,32,33)(H2,28,29,35);;/q;2*+1/p-2/t17-;;/m0../s1
InChIKeyOLMOUMLQYZNDBX-RMRYJAPISA-L
MW549.41 g/mol
LogP-3.66
Rot. Bonds7

About disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate

disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 140935778) has the molecular formula C24H20F3N3Na2O6 and a molecular weight of 549.41 g/mol. Its IUPAC name is disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namedisodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate
PubChem CID140935778
Molecular FormulaC24H20F3N3Na2O6
Molecular Weight549.41 g/mol
Exact Mass549.11
IUPAC Namedisodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate
SMILESCc1ccccc1-c1cc([C@H](CC(=O)[O-])NC(=O)Nc2c([O-])ccn(C)c2=O)ccc1OC(F)(F)F.[Na+].[Na+]
InChIInChI=1S/C24H22F3N3O6.2Na/c1-13-5-3-4-6-15(13)16-11-14(7-8-19(16)36-24(25,26)27)17(12-20(32)33)28-23(35)29-21-18(31)9-10-30(2)22(21)34;;/h3-11,17,31H,12H2,1-2H3,(H,32,33)(H2,28,29,35);;/q;2*+1/p-2/t17-;;/m0../s1
InChIKeyOLMOUMLQYZNDBX-RMRYJAPISA-L
XLogP-3.66
TPSA135.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.41
LogP ≤ 5-3.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate (CID 140935778) is disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate is Cc1ccccc1-c1cc([C@H](CC(=O)[O-])NC(=O)Nc2c([O-])ccn(C)c2=O)ccc1OC(F)(F)F.[Na+].[Na+].
What is the InChIKey of disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is OLMOUMLQYZNDBX-RMRYJAPISA-L. The full InChI is InChI=1S/C24H22F3N3O6.2Na/c1-13-5-3-4-6-15(13)16-11-14(7-8-19(16)36-24(25,26)27)17(12-20(32)33)28-23(35)29-21-18(31)9-10-30(2)22(21)34;;/h3-11,17,31H,12H2,1-2H3,(H,32,33)(H2,28,29,35);;/q;2*+1/p-2/t17-;;/m0../s1.
What are the key properties of disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate?
disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 549.41 g/mol, XLogP of -3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 140935778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).