4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid

C19H20F3N5O6 — CID 171558168

IUPAC4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H20F3N5O6/c20-19(21,22)13-6-23-7-14(27-13)26-11-8-33-12(16(29)15(11)28)5-24-18(32)25-10-3-1-9(2-4-10)17(30)31/h1-4,6-7,11-12,15-16,28-29H,5,8H2,(H,26,27)(H,30,31)(H2,24,25,32)/t11-,12+,15+,16-/m0/s1
InChIKeyMTNBMLXAYKVDMG-OJDYBEQGSA-N
MW471.39 g/mol
LogP0.92
Rot. Bonds6

About 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid

4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid (PubChem CID 171558168) has the molecular formula C19H20F3N5O6 and a molecular weight of 471.39 g/mol. Its IUPAC name is 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid
PubChem CID171558168
Molecular FormulaC19H20F3N5O6
Molecular Weight471.39 g/mol
Exact Mass471.14
IUPAC Name4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H20F3N5O6/c20-19(21,22)13-6-23-7-14(27-13)26-11-8-33-12(16(29)15(11)28)5-24-18(32)25-10-3-1-9(2-4-10)17(30)31/h1-4,6-7,11-12,15-16,28-29H,5,8H2,(H,26,27)(H,30,31)(H2,24,25,32)/t11-,12+,15+,16-/m0/s1
InChIKeyMTNBMLXAYKVDMG-OJDYBEQGSA-N
XLogP0.92
TPSA165.93 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 50.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4R,5S)-4-acetamido-5-[(5-benzamido-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 155511015
(3R,4R,5S)-4-acetamido-5-[(3-benzamido-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 155551080
4-[[2-Amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid
CID 22001058
N-(trifluoroacetyl) pteroic acid
CID 136085140
methyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 136638247
4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal
CID 143826338
cyclopentyl-[4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]methanone
CID 167221285
(2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate
CID 167221456
4-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 167221457
7-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]-9-oxofluorene-2-carboxylic acid
CID 167221466
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 167221481
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid
CID 167221741

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid?
The IUPAC name of 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid (CID 171558168) is 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid?
The InChIKey is MTNBMLXAYKVDMG-OJDYBEQGSA-N. The full InChI is InChI=1S/C19H20F3N5O6/c20-19(21,22)13-6-23-7-14(27-13)26-11-8-33-12(16(29)15(11)28)5-24-18(32)25-10-3-1-9(2-4-10)17(30)31/h1-4,6-7,11-12,15-16,28-29H,5,8H2,(H,26,27)(H,30,31)(H2,24,25,32)/t11-,12+,15+,16-/m0/s1.
What are the key properties of 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid?
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid has a molecular weight of 471.39 g/mol, XLogP of 0.92, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 171558168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).