propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C27H30F3N5O6 — CID 66673571

About propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 66673571) has the molecular formula C27H30F3N5O6 and a molecular weight of 577.56 g/mol. Its IUPAC name is propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 66673571
• Molecular Formula: C27H30F3N5O6
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.21
• IUPAC Name: propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(C(=O)Nn4cnnc4)cc3)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29N5O4.C2HF3O2/c1-18(2)34-25(32)29-13-11-19(12-14-29)15-33-23-9-7-21(8-10-23)20-3-5-22(6-4-20)24(31)28-30-16-26-27-17-30;3-2(4,5)1(6)7/h3-10,16-19H,11-15H2,1-2H3,(H,28,31);(H,6,7)
• InChIKey: FCWAGWKCJNLCIU-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 135.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 66673571) is propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is CC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(C(=O)Nn4cnnc4)cc3)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is FCWAGWKCJNLCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4.C2HF3O2/c1-18(2)34-25(32)29-13-11-19(12-14-29)15-33-23-9-7-21(8-10-23)20-3-5-22(6-4-20)24(31)28-30-16-26-27-17-30;3-2(4,5)1(6)7/h3-10,16-19H,11-15H2,1-2H3,(H,28,31);(H,6,7).

What are the key properties of propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 577.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66673571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).