2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid

C20H28F3N3O8 — CID 171556574

IUPAC2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCOc1cc(C(F)(F)F)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2C2CC2)n1
InChIInChI=1S/C20H28F3N3O8/c21-20(22,23)14-7-15(33-6-5-31-3-4-32-10-16(28)29)26-19(25-14)24-12-9-34-13(8-27)18(30)17(12)11-1-2-11/h7,11-13,17-18,27,30H,1-6,8-10H2,(H,28,29)(H,24,25,26)/t12-,13+,17+,18-/m0/s1
InChIKeySKMUUTNNFIHOQU-DECQCQTCSA-N
MW495.45 g/mol
LogP0.55
Rot. Bonds13

About 2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid

2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid (PubChem CID 171556574) has the molecular formula C20H28F3N3O8 and a molecular weight of 495.45 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid
PubChem CID171556574
Molecular FormulaC20H28F3N3O8
Molecular Weight495.45 g/mol
Exact Mass495.18
IUPAC Name2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCOc1cc(C(F)(F)F)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2C2CC2)n1
InChIInChI=1S/C20H28F3N3O8/c21-20(22,23)14-7-15(33-6-5-31-3-4-32-10-16(28)29)26-19(25-14)24-12-9-34-13(8-27)18(30)17(12)11-1-2-11/h7,11-13,17-18,27,30H,1-6,8-10H2,(H,28,29)(H,24,25,26)/t12-,13+,17+,18-/m0/s1
InChIKeySKMUUTNNFIHOQU-DECQCQTCSA-N
XLogP0.55
TPSA152.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid (CID 171556574) is 2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid is O=C(O)COCCOCCOc1cc(C(F)(F)F)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2C2CC2)n1.
What is the InChIKey of 2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid?
The InChIKey is SKMUUTNNFIHOQU-DECQCQTCSA-N. The full InChI is InChI=1S/C20H28F3N3O8/c21-20(22,23)14-7-15(33-6-5-31-3-4-32-10-16(28)29)26-19(25-14)24-12-9-34-13(8-27)18(30)17(12)11-1-2-11/h7,11-13,17-18,27,30H,1-6,8-10H2,(H,28,29)(H,24,25,26)/t12-,13+,17+,18-/m0/s1.
What are the key properties of 2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid has a molecular weight of 495.45 g/mol, XLogP of 0.55, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid is sourced from PubChem (CID 171556574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).