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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Related Compounds

(3R,4S)-1-benzyl-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidin-3-ol
CID 16724918
[(1S,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclopentyl]methanol
CID 141015716
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
(3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine
CID 16725041
(1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol
CID 135033607
ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate
CID 11784922
3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid
CID 130669966
(4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
CID 133137868
5-(3-fluoro-3-methylpyrrolidin-1-yl)pentanoic acid
CID 163404212
4-[benzyl(2,2-difluoroethyl)amino]butanoic acid
CID 119145583
cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10385071
trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070

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).