(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid

C20H20F4N4O6S — CID 161373997

IUPAC(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)OC)CC3)s2)c(F)c1
InChIInChI=1S/C18H19FN4O4S.C2HF3O2/c1-26-16(24)10-4-6-23(7-5-10)18-22-9-14(28-18)17(25)27-13-3-2-11(15(20)21)8-12(13)19;3-2(4,5)1(6)7/h2-3,8-10H,4-7H2,1H3,(H3,20,21);(H,6,7)
InChIKeyQCXGNPAXJXWNFF-UHFFFAOYSA-N
MW520.46 g/mol
LogP2.81
Rot. Bonds5

About (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid

(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 161373997) has the molecular formula C20H20F4N4O6S and a molecular weight of 520.46 g/mol. Its IUPAC name is (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID161373997
Molecular FormulaC20H20F4N4O6S
Molecular Weight520.46 g/mol
Exact Mass520.10
IUPAC Name(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)OC)CC3)s2)c(F)c1
InChIInChI=1S/C18H19FN4O4S.C2HF3O2/c1-26-16(24)10-4-6-23(7-5-10)18-22-9-14(28-18)17(25)27-13-3-2-11(15(20)21)8-12(13)19;3-2(4,5)1(6)7/h2-3,8-10H,4-7H2,1H3,(H3,20,21);(H,6,7)
InChIKeyQCXGNPAXJXWNFF-UHFFFAOYSA-N
XLogP2.81
TPSA155.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 161373997) is (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)OC)CC3)s2)c(F)c1.
What is the InChIKey of (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is QCXGNPAXJXWNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4S.C2HF3O2/c1-26-16(24)10-4-6-23(7-5-10)18-22-9-14(28-18)17(25)27-13-3-2-11(15(20)21)8-12(13)19;3-2(4,5)1(6)7/h2-3,8-10H,4-7H2,1H3,(H3,20,21);(H,6,7).
What are the key properties of (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?
(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 520.46 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161373997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).