(1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(3-phenylphenyl)methoxy]butan-2-one

C31H30F3N3O6 — CID 163599052

IUPAC(1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(3-phenylphenyl)methoxy]butan-2-one
SMILESCCC(=O)[C@@H](OCc1cccc(-c2ccccc2)c1)[C@@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C31H30F3N3O6/c1-2-24(39)30(42-16-17-7-6-10-19(11-17)18-8-4-3-5-9-18)31-29(41)27(28(40)25(15-38)43-31)37-14-23(35-36-37)20-12-21(32)26(34)22(33)13-20/h3-14,25,27-31,38,40-41H,2,15-16H2,1H3/t25?,27-,28-,29?,30+,31+/m0/s1
InChIKeyGWAJMDOPRRUBIB-DTZBCMJLSA-N
MW597.59 g/mol
LogP3.62
Rot. Bonds10

About (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(3-phenylphenyl)methoxy]butan-2-one

(1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(3-phenylphenyl)methoxy]butan-2-one (PubChem CID 163599052) has the molecular formula C31H30F3N3O6 and a molecular weight of 597.59 g/mol. Its IUPAC name is (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(3-phenylphenyl)methoxy]butan-2-one.

Molecular Properties

Compound Name(1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(3-phenylphenyl)methoxy]butan-2-one
PubChem CID163599052
Molecular FormulaC31H30F3N3O6
Molecular Weight597.59 g/mol
Exact Mass597.21
IUPAC Name(1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(3-phenylphenyl)methoxy]butan-2-one
SMILESCCC(=O)[C@@H](OCc1cccc(-c2ccccc2)c1)[C@@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C31H30F3N3O6/c1-2-24(39)30(42-16-17-7-6-10-19(11-17)18-8-4-3-5-9-18)31-29(41)27(28(40)25(15-38)43-31)37-14-23(35-36-37)20-12-21(32)26(34)22(33)13-20/h3-14,25,27-31,38,40-41H,2,15-16H2,1H3/t25?,27-,28-,29?,30+,31+/m0/s1
InChIKeyGWAJMDOPRRUBIB-DTZBCMJLSA-N
XLogP3.62
TPSA126.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.59
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(3-phenylphenyl)methoxy]butan-2-one?
The IUPAC name of (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(3-phenylphenyl)methoxy]butan-2-one (CID 163599052) is (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(3-phenylphenyl)methoxy]butan-2-one.
What is the SMILES notation for (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(3-phenylphenyl)methoxy]butan-2-one?
The canonical SMILES for (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(3-phenylphenyl)methoxy]butan-2-one is CCC(=O)[C@@H](OCc1cccc(-c2ccccc2)c1)[C@@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.
What is the InChIKey of (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(3-phenylphenyl)methoxy]butan-2-one?
The InChIKey is GWAJMDOPRRUBIB-DTZBCMJLSA-N. The full InChI is InChI=1S/C31H30F3N3O6/c1-2-24(39)30(42-16-17-7-6-10-19(11-17)18-8-4-3-5-9-18)31-29(41)27(28(40)25(15-38)43-31)37-14-23(35-36-37)20-12-21(32)26(34)22(33)13-20/h3-14,25,27-31,38,40-41H,2,15-16H2,1H3/t25?,27-,28-,29?,30+,31+/m0/s1.
What are the key properties of (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(3-phenylphenyl)methoxy]butan-2-one?
(1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(3-phenylphenyl)methoxy]butan-2-one has a molecular weight of 597.59 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(3-phenylphenyl)methoxy]butan-2-one is sourced from PubChem (CID 163599052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).