3-[4-carbamimidoyl-2-[2-[[1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carbonyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C28H31F6N5O9 — CID 173228021

IUPAC3-[4-carbamimidoyl-2-[2-[[1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carbonyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)C2CCN(c3cc[n+](C)cc3)CC2)c1
InChIInChI=1S/C24H29N5O5.2C2HF3O2/c1-28-9-6-19(7-10-28)29-11-4-16(5-12-29)23(31)27-8-13-34-21-15-18(22(25)26)3-2-17(21)14-20(30)24(32)33;2*3-2(4,5)1(6)7/h2-3,6-7,9-10,15-16H,4-5,8,11-14H2,1H3,(H4-,25,26,27,31,32,33);2*(H,6,7)
InChIKeyJMHGKCNOOLWRJZ-UHFFFAOYSA-N
MW695.57 g/mol
LogP0.33
Rot. Bonds10

About 3-[4-carbamimidoyl-2-[2-[[1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carbonyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

3-[4-carbamimidoyl-2-[2-[[1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carbonyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 173228021) has the molecular formula C28H31F6N5O9 and a molecular weight of 695.57 g/mol. Its IUPAC name is 3-[4-carbamimidoyl-2-[2-[[1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carbonyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-carbamimidoyl-2-[2-[[1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carbonyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
PubChem CID173228021
Molecular FormulaC28H31F6N5O9
Molecular Weight695.57 g/mol
Exact Mass695.20
IUPAC Name3-[4-carbamimidoyl-2-[2-[[1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carbonyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)C2CCN(c3cc[n+](C)cc3)CC2)c1
InChIInChI=1S/C24H29N5O5.2C2HF3O2/c1-28-9-6-19(7-10-28)29-11-4-16(5-12-29)23(31)27-8-13-34-21-15-18(22(25)26)3-2-17(21)14-20(30)24(32)33;2*3-2(4,5)1(6)7/h2-3,6-7,9-10,15-16H,4-5,8,11-14H2,1H3,(H4-,25,26,27,31,32,33);2*(H,6,7)
InChIKeyJMHGKCNOOLWRJZ-UHFFFAOYSA-N
XLogP0.33
TPSA227.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.57
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-carbamimidoyl-2-[2-[[1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carbonyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-carbamimidoyl-2-[2-[[1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carbonyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 173228021) is 3-[4-carbamimidoyl-2-[2-[[1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carbonyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-carbamimidoyl-2-[2-[[1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carbonyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-carbamimidoyl-2-[2-[[1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carbonyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)C2CCN(c3cc[n+](C)cc3)CC2)c1.
What is the InChIKey of 3-[4-carbamimidoyl-2-[2-[[1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carbonyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The InChIKey is JMHGKCNOOLWRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5.2C2HF3O2/c1-28-9-6-19(7-10-28)29-11-4-16(5-12-29)23(31)27-8-13-34-21-15-18(22(25)26)3-2-17(21)14-20(30)24(32)33;2*3-2(4,5)1(6)7/h2-3,6-7,9-10,15-16H,4-5,8,11-14H2,1H3,(H4-,25,26,27,31,32,33);2*(H,6,7).
What are the key properties of 3-[4-carbamimidoyl-2-[2-[[1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carbonyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
3-[4-carbamimidoyl-2-[2-[[1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carbonyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 695.57 g/mol, XLogP of 0.33, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-carbamimidoyl-2-[2-[[1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carbonyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173228021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).