benzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate

C28H31F3N6O6 — CID 171558595

IUPACbenzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2cnc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cn2)CC1
InChIInChI=1S/C28H31F3N6O6/c29-28(30,31)22-11-32-12-23(36-22)35-20-15-41-21(26(39)25(20)38)16-42-24-13-33-19(10-34-24)18-6-8-37(9-7-18)27(40)43-14-17-4-2-1-3-5-17/h1-5,10-13,18,20-21,25-26,38-39H,6-9,14-16H2,(H,35,36)/t20-,21+,25+,26-/m0/s1
InChIKeyZHFLYLLOCFQIKX-MZFMZNHHSA-N
MW604.59 g/mol
LogP2.78
Rot. Bonds8

About benzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate

benzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate (PubChem CID 171558595) has the molecular formula C28H31F3N6O6 and a molecular weight of 604.59 g/mol. Its IUPAC name is benzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate
PubChem CID171558595
Molecular FormulaC28H31F3N6O6
Molecular Weight604.59 g/mol
Exact Mass604.23
IUPAC Namebenzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2cnc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cn2)CC1
InChIInChI=1S/C28H31F3N6O6/c29-28(30,31)22-11-32-12-23(36-22)35-20-15-41-21(26(39)25(20)38)16-42-24-13-33-19(10-34-24)18-6-8-37(9-7-18)27(40)43-14-17-4-2-1-3-5-17/h1-5,10-13,18,20-21,25-26,38-39H,6-9,14-16H2,(H,35,36)/t20-,21+,25+,26-/m0/s1
InChIKeyZHFLYLLOCFQIKX-MZFMZNHHSA-N
XLogP2.78
TPSA152.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.59
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze benzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate (CID 171558595) is benzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2cnc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cn2)CC1.
What is the InChIKey of benzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate?
The InChIKey is ZHFLYLLOCFQIKX-MZFMZNHHSA-N. The full InChI is InChI=1S/C28H31F3N6O6/c29-28(30,31)22-11-32-12-23(36-22)35-20-15-41-21(26(39)25(20)38)16-42-24-13-33-19(10-34-24)18-6-8-37(9-7-18)27(40)43-14-17-4-2-1-3-5-17/h1-5,10-13,18,20-21,25-26,38-39H,6-9,14-16H2,(H,35,36)/t20-,21+,25+,26-/m0/s1.
What are the key properties of benzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate?
benzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate has a molecular weight of 604.59 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171558595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).