2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid

C24H30F3N5O6 — CID 167221486

IUPAC2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)cc1
InChIInChI=1S/C24H30F3N5O6/c25-24(26,27)19-9-28-10-20(30-19)29-17-13-38-18(23(36)22(17)35)12-32-7-5-31(6-8-32)11-15-1-3-16(4-2-15)37-14-21(33)34/h1-4,9-10,17-18,22-23,35-36H,5-8,11-14H2,(H,29,30)(H,33,34)/t17-,18+,22+,23-/m0/s1
InChIKeyVBOVHCIYKQLNOZ-RBHHUKDOSA-N
MW541.53 g/mol
LogP0.68
Rot. Bonds9

About 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid

2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 167221486) has the molecular formula C24H30F3N5O6 and a molecular weight of 541.53 g/mol. Its IUPAC name is 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID167221486
Molecular FormulaC24H30F3N5O6
Molecular Weight541.53 g/mol
Exact Mass541.21
IUPAC Name2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)cc1
InChIInChI=1S/C24H30F3N5O6/c25-24(26,27)19-9-28-10-20(30-19)29-17-13-38-18(23(36)22(17)35)12-32-7-5-31(6-8-32)11-15-1-3-16(4-2-15)37-14-21(33)34/h1-4,9-10,17-18,22-23,35-36H,5-8,11-14H2,(H,29,30)(H,33,34)/t17-,18+,22+,23-/m0/s1
InChIKeyVBOVHCIYKQLNOZ-RBHHUKDOSA-N
XLogP0.68
TPSA140.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid (CID 167221486) is 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CN2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)cc1.
What is the InChIKey of 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is VBOVHCIYKQLNOZ-RBHHUKDOSA-N. The full InChI is InChI=1S/C24H30F3N5O6/c25-24(26,27)19-9-28-10-20(30-19)29-17-13-38-18(23(36)22(17)35)12-32-7-5-31(6-8-32)11-15-1-3-16(4-2-15)37-14-21(33)34/h1-4,9-10,17-18,22-23,35-36H,5-8,11-14H2,(H,29,30)(H,33,34)/t17-,18+,22+,23-/m0/s1.
What are the key properties of 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 541.53 g/mol, XLogP of 0.68, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 167221486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).