tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate

C35H43FN2O3 — CID 70030535

About tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate

tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate (PubChem CID 70030535) has the molecular formula C35H43FN2O3 and a molecular weight of 558.74 g/mol. Its IUPAC name is tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate
• PubChem CID: 70030535
• Molecular Formula: C35H43FN2O3
• Molecular Weight: 558.74 g/mol
• Exact Mass: 558.33
• IUPAC Name: tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate
• SMILES: CC(C)(C)OC(=O)CC(C)(CCCN1CCC(NC(=O)c2ccccc2-c2cccc(F)c2)CC1)c1ccccc1
• InChI: InChI=1S/C35H43FN2O3/c1-34(2,3)41-32(39)25-35(4,27-13-6-5-7-14-27)20-11-21-38-22-18-29(19-23-38)37-33(40)31-17-9-8-16-30(31)26-12-10-15-28(36)24-26/h5-10,12-17,24,29H,11,18-23,25H2,1-4H3,(H,37,40)
• InChIKey: RBDCHHIBYRPGKV-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.74
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate?

The IUPAC name of tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate (CID 70030535) is tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate.

What is the SMILES notation for tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate?

The canonical SMILES for tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate is CC(C)(C)OC(=O)CC(C)(CCCN1CCC(NC(=O)c2ccccc2-c2cccc(F)c2)CC1)c1ccccc1.

What is the InChIKey of tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate?

The InChIKey is RBDCHHIBYRPGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN2O3/c1-34(2,3)41-32(39)25-35(4,27-13-6-5-7-14-27)20-11-21-38-22-18-29(19-23-38)37-33(40)31-17-9-8-16-30(31)26-12-10-15-28(36)24-26/h5-10,12-17,24,29H,11,18-23,25H2,1-4H3,(H,37,40).

What are the key properties of tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate?

tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate has a molecular weight of 558.74 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate is sourced from PubChem (CID 70030535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).