[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate

C30H34F4N2O5 — CID 130453422

About [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate

[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 130453422) has the molecular formula C30H34F4N2O5 and a molecular weight of 578.60 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
• PubChem CID: 130453422
• Molecular Formula: C30H34F4N2O5
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.24
• IUPAC Name: [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc(COC(=O)N2CCC(F)(CN(C(=O)C(F)(F)F)C3CC3c3ccccc3)CC2)cc1
• InChI: InChI=1S/C30H34F4N2O5/c1-28(2,3)41-25(37)22-11-9-20(10-12-22)18-40-27(39)35-15-13-29(31,14-16-35)19-36(26(38)30(32,33)34)24-17-23(24)21-7-5-4-6-8-21/h4-12,23-24H,13-19H2,1-3H3
• InChIKey: DVIDCNWWGROLIH-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?

The IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate (CID 130453422) is [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)c1ccc(COC(=O)N2CCC(F)(CN(C(=O)C(F)(F)F)C3CC3c3ccccc3)CC2)cc1.

What is the InChIKey of [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?

The InChIKey is DVIDCNWWGROLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N2O5/c1-28(2,3)41-25(37)22-11-9-20(10-12-22)18-40-27(39)35-15-13-29(31,14-16-35)19-36(26(38)30(32,33)34)24-17-23(24)21-7-5-4-6-8-21/h4-12,23-24H,13-19H2,1-3H3.

What are the key properties of [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?

[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 578.60 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 130453422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).