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

C19H19F3N4O4 — CID 171558492

IUPAC[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[4-(1-hydroxyethenyl)phenyl]methanone
SMILESC=C(O)c1ccc(C(=O)N2C[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C19H19F3N4O4/c1-10(27)11-2-4-12(5-3-11)18(30)26-8-13(17(29)14(28)9-26)24-16-7-23-6-15(25-16)19(20,21)22/h2-7,13-14,17,27-29H,1,8-9H2,(H,24,25)/t13-,14-,17+/m0/s1
InChIKeyOEDLATNDNRUAEF-GRDNDAEWSA-N
MW424.38 g/mol
LogP1.68
Rot. Bonds4

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

[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[4-(1-hydroxyethenyl)phenyl]methanone (PubChem CID 171558492) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is [(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[4-(1-hydroxyethenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[4-(1-hydroxyethenyl)phenyl]methanone
PubChem CID171558492
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC Name[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[4-(1-hydroxyethenyl)phenyl]methanone
SMILESC=C(O)c1ccc(C(=O)N2C[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C19H19F3N4O4/c1-10(27)11-2-4-12(5-3-11)18(30)26-8-13(17(29)14(28)9-26)24-16-7-23-6-15(25-16)19(20,21)22/h2-7,13-14,17,27-29H,1,8-9H2,(H,24,25)/t13-,14-,17+/m0/s1
InChIKeyOEDLATNDNRUAEF-GRDNDAEWSA-N
XLogP1.68
TPSA118.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone
CID 171558750
N-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide
CID 171556568
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide
CID 171557636
(3,4-dihydroxypiperidin-1-yl)-(4-phenylphenyl)methanone;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 178007758
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 106671798
(2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556728
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 170982671
2-(aminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 175540878
phenyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 33497333
(2R,3R,4R,5S)-2-(azepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556588
9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid
CID 171558121
(3R,4R,5S)-2-propyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171771253

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[4-(1-hydroxyethenyl)phenyl]methanone?
The IUPAC name of [(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[4-(1-hydroxyethenyl)phenyl]methanone (CID 171558492) is [(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[4-(1-hydroxyethenyl)phenyl]methanone.
What is the SMILES notation for [(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[4-(1-hydroxyethenyl)phenyl]methanone?
The canonical SMILES for [(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[4-(1-hydroxyethenyl)phenyl]methanone is C=C(O)c1ccc(C(=O)N2C[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@@H](O)C2)cc1.
What is the InChIKey of [(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[4-(1-hydroxyethenyl)phenyl]methanone?
The InChIKey is OEDLATNDNRUAEF-GRDNDAEWSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-10(27)11-2-4-12(5-3-11)18(30)26-8-13(17(29)14(28)9-26)24-16-7-23-6-15(25-16)19(20,21)22/h2-7,13-14,17,27-29H,1,8-9H2,(H,24,25)/t13-,14-,17+/m0/s1.
What are the key properties of [(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[4-(1-hydroxyethenyl)phenyl]methanone?
[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[4-(1-hydroxyethenyl)phenyl]methanone has a molecular weight of 424.38 g/mol, XLogP of 1.68, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[4-(1-hydroxyethenyl)phenyl]methanone is sourced from PubChem (CID 171558492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).