benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate

C35H43F2N3O4 — CID 45486981

About benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate

benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate (PubChem CID 45486981) has the molecular formula C35H43F2N3O4 and a molecular weight of 607.74 g/mol. Its IUPAC name is benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate
• PubChem CID: 45486981
• Molecular Formula: C35H43F2N3O4
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.32
• IUPAC Name: benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCN(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C35H43F2N3O4/c1-24(41)39-31(18-26-16-29(36)20-30(37)17-26)32(42)21-38-35(28-13-8-12-27(19-28)34(2,3)4)14-9-15-40(23-35)33(43)44-22-25-10-6-5-7-11-25/h5-8,10-13,16-17,19-20,31-32,38,42H,9,14-15,18,21-23H2,1-4H3,(H,39,41)/t31-,32+,35?/m0/s1
• InChIKey: AYXDUHYECACATH-RKZKBVABSA-N
• XLogP: 5.59
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate?

The IUPAC name of benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate (CID 45486981) is benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate?

The canonical SMILES for benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCN(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate?

The InChIKey is AYXDUHYECACATH-RKZKBVABSA-N. The full InChI is InChI=1S/C35H43F2N3O4/c1-24(41)39-31(18-26-16-29(36)20-30(37)17-26)32(42)21-38-35(28-13-8-12-27(19-28)34(2,3)4)14-9-15-40(23-35)33(43)44-22-25-10-6-5-7-11-25/h5-8,10-13,16-17,19-20,31-32,38,42H,9,14-15,18,21-23H2,1-4H3,(H,39,41)/t31-,32+,35?/m0/s1.

What are the key properties of benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate?

benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate has a molecular weight of 607.74 g/mol, XLogP of 5.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 45486981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).