5-[(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4,4-difluoropiperidin-1-yl]pentanoic acid

C25H32F2N2O2 — CID 175260038

IUPAC5-[(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4,4-difluoropiperidin-1-yl]pentanoic acid
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CN(CCCCC(=O)O)CCC1(F)F
InChIInChI=1S/C25H32F2N2O2/c1-20(22-12-6-3-7-13-22)29(18-21-10-4-2-5-11-21)23-19-28(17-15-25(23,26)27)16-9-8-14-24(30)31/h2-7,10-13,20,23H,8-9,14-19H2,1H3,(H,30,31)/t20-,23-/m0/s1
InChIKeyOKOGMOCQQNYVLD-REWPJTCUSA-N
MW430.54 g/mol
LogP5.21
Rot. Bonds10

About 5-[(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4,4-difluoropiperidin-1-yl]pentanoic acid

5-[(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4,4-difluoropiperidin-1-yl]pentanoic acid (PubChem CID 175260038) has the molecular formula C25H32F2N2O2 and a molecular weight of 430.54 g/mol. Its IUPAC name is 5-[(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4,4-difluoropiperidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4,4-difluoropiperidin-1-yl]pentanoic acid
PubChem CID175260038
Molecular FormulaC25H32F2N2O2
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name5-[(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4,4-difluoropiperidin-1-yl]pentanoic acid
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CN(CCCCC(=O)O)CCC1(F)F
InChIInChI=1S/C25H32F2N2O2/c1-20(22-12-6-3-7-13-22)29(18-21-10-4-2-5-11-21)23-19-28(17-15-25(23,26)27)16-9-8-14-24(30)31/h2-7,10-13,20,23H,8-9,14-19H2,1H3,(H,30,31)/t20-,23-/m0/s1
InChIKeyOKOGMOCQQNYVLD-REWPJTCUSA-N
XLogP5.21
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4,4-difluoropiperidin-1-yl]pentanoic acid?
The IUPAC name of 5-[(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4,4-difluoropiperidin-1-yl]pentanoic acid (CID 175260038) is 5-[(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4,4-difluoropiperidin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4,4-difluoropiperidin-1-yl]pentanoic acid?
The canonical SMILES for 5-[(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4,4-difluoropiperidin-1-yl]pentanoic acid is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CN(CCCCC(=O)O)CCC1(F)F.
What is the InChIKey of 5-[(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4,4-difluoropiperidin-1-yl]pentanoic acid?
The InChIKey is OKOGMOCQQNYVLD-REWPJTCUSA-N. The full InChI is InChI=1S/C25H32F2N2O2/c1-20(22-12-6-3-7-13-22)29(18-21-10-4-2-5-11-21)23-19-28(17-15-25(23,26)27)16-9-8-14-24(30)31/h2-7,10-13,20,23H,8-9,14-19H2,1H3,(H,30,31)/t20-,23-/m0/s1.
What are the key properties of 5-[(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4,4-difluoropiperidin-1-yl]pentanoic acid?
5-[(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4,4-difluoropiperidin-1-yl]pentanoic acid has a molecular weight of 430.54 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4,4-difluoropiperidin-1-yl]pentanoic acid is sourced from PubChem (CID 175260038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).