benzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate

C23H27F3N4O5 — CID 171557292

IUPACbenzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate
SMILESO=C(CCCCC(=O)N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1)OCc1ccccc1
InChIInChI=1S/C23H27F3N4O5/c24-23(25,26)18-10-27-11-19(29-18)28-16-12-30(13-17(31)22(16)34)20(32)8-4-5-9-21(33)35-14-15-6-2-1-3-7-15/h1-3,6-7,10-11,16-17,22,31,34H,4-5,8-9,12-14H2,(H,28,29)/t16-,17-,22+/m0/s1
InChIKeyTUHMVXMXRVHPQN-PNLZDCPESA-N
MW496.49 g/mol
LogP2.14
Rot. Bonds9

About benzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate

benzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate (PubChem CID 171557292) has the molecular formula C23H27F3N4O5 and a molecular weight of 496.49 g/mol. Its IUPAC name is benzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate
PubChem CID171557292
Molecular FormulaC23H27F3N4O5
Molecular Weight496.49 g/mol
Exact Mass496.19
IUPAC Namebenzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate
SMILESO=C(CCCCC(=O)N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1)OCc1ccccc1
InChIInChI=1S/C23H27F3N4O5/c24-23(25,26)18-10-27-11-19(29-18)28-16-12-30(13-17(31)22(16)34)20(32)8-4-5-9-21(33)35-14-15-6-2-1-3-7-15/h1-3,6-7,10-11,16-17,22,31,34H,4-5,8-9,12-14H2,(H,28,29)/t16-,17-,22+/m0/s1
InChIKeyTUHMVXMXRVHPQN-PNLZDCPESA-N
XLogP2.14
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 124107504
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542953
Benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 69414793
Benzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 69415634
(4-Methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 124107503
benzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 130342158
(4-Fluorophenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542952
Benzyl 5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 141718871
[3-[(1-Formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde
CID 142165479
Ethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 145200374
[3-[(1-Phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate
CID 161068732
[6-[(1-Phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate
CID 162308672

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate?
The IUPAC name of benzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate (CID 171557292) is benzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate.
What is the SMILES notation for benzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate?
The canonical SMILES for benzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate is O=C(CCCCC(=O)N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1)OCc1ccccc1.
What is the InChIKey of benzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate?
The InChIKey is TUHMVXMXRVHPQN-PNLZDCPESA-N. The full InChI is InChI=1S/C23H27F3N4O5/c24-23(25,26)18-10-27-11-19(29-18)28-16-12-30(13-17(31)22(16)34)20(32)8-4-5-9-21(33)35-14-15-6-2-1-3-7-15/h1-3,6-7,10-11,16-17,22,31,34H,4-5,8-9,12-14H2,(H,28,29)/t16-,17-,22+/m0/s1.
What are the key properties of benzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate?
benzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate has a molecular weight of 496.49 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoate is sourced from PubChem (CID 171557292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).