2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid

C29H32F3N5O7 — CID 139942272

About 2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid

2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid (PubChem CID 139942272) has the molecular formula C29H32F3N5O7 and a molecular weight of 619.60 g/mol. Its IUPAC name is 2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid
• PubChem CID: 139942272
• Molecular Formula: C29H32F3N5O7
• Molecular Weight: 619.60 g/mol
• Exact Mass: 619.23
• IUPAC Name: 2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid
• SMILES: [H]/N=C(\N)c1cccc(C=CCN(C(=O)NC(CC(=O)O)C(=O)O)c2ccc(OC3CCN(C(C)=O)CC3)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C29H32F3N5O7/c1-17(38)36-12-9-21(10-13-36)44-24-8-7-20(15-22(24)29(30,31)32)37(28(43)35-23(27(41)42)16-25(39)40)11-3-5-18-4-2-6-19(14-18)26(33)34/h2-8,14-15,21,23H,9-13,16H2,1H3,(H3,33,34)(H,35,43)(H,39,40)(H,41,42)
• InChIKey: KIXNPPUULARVTP-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 186.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.60
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid?

The IUPAC name of 2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid (CID 139942272) is 2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid is [H]/N=C(\N)c1cccc(C=CCN(C(=O)NC(CC(=O)O)C(=O)O)c2ccc(OC3CCN(C(C)=O)CC3)c(C(F)(F)F)c2)c1.

What is the InChIKey of 2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid?

The InChIKey is KIXNPPUULARVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O7/c1-17(38)36-12-9-21(10-13-36)44-24-8-7-20(15-22(24)29(30,31)32)37(28(43)35-23(27(41)42)16-25(39)40)11-3-5-18-4-2-6-19(14-18)26(33)34/h2-8,14-15,21,23H,9-13,16H2,1H3,(H3,33,34)(H,35,43)(H,39,40)(H,41,42).

What are the key properties of 2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid?

2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid has a molecular weight of 619.60 g/mol, XLogP of 3.54, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid is sourced from PubChem (CID 139942272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).