2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid

C18H23F4N3O8 — CID 171558388

IUPAC2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2nc(C(F)(F)F)ccc2F)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H23F4N3O8/c19-9-1-2-12(18(20,21)22)25-17(9)24-10-6-33-11(16(30)15(10)29)5-23-13(26)7-31-3-4-32-8-14(27)28/h1-2,10-11,15-16,29-30H,3-8H2,(H,23,26)(H,24,25)(H,27,28)/t10-,11+,15+,16-/m0/s1
InChIKeyQFBRKEITJWKOSN-TZCMFKBTSA-N
MW485.39 g/mol
LogP-0.63
Rot. Bonds11

About 2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid

2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid (PubChem CID 171558388) has the molecular formula C18H23F4N3O8 and a molecular weight of 485.39 g/mol. Its IUPAC name is 2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
PubChem CID171558388
Molecular FormulaC18H23F4N3O8
Molecular Weight485.39 g/mol
Exact Mass485.14
IUPAC Name2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2nc(C(F)(F)F)ccc2F)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H23F4N3O8/c19-9-1-2-12(18(20,21)22)25-17(9)24-10-6-33-11(16(30)15(10)29)5-23-13(26)7-31-3-4-32-8-14(27)28/h1-2,10-11,15-16,29-30H,3-8H2,(H,23,26)(H,24,25)(H,27,28)/t10-,11+,15+,16-/m0/s1
InChIKeyQFBRKEITJWKOSN-TZCMFKBTSA-N
XLogP-0.63
TPSA159.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408811
(R)-tert-butyl 2-hydroxy-2-((R)-3-oxo-4-(6-(trifluoromethyl)pyridin-2-yl)morpholin-2-yl)acetate
CID 58290485
Tert-butyl 2-hydroxy-2-[3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate
CID 76742889
tert-butyl 2-hydroxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate
CID 89688651
2-hydroxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetic acid
CID 118496193
2-Hydroxy-2-[3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetic acid
CID 118496195
tert-butyl 2-hydroxy-2-[(2R)-2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate
CID 118496251
(R)-tert-Butyl 2-hydroxy-2-((R)-2-(hydroxymethyl)-3-oxo-4-(6-(trifluoromethyl)pyridin-2-yl)morpholin-2-yl)acetate
CID 118496252
Tert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate
CID 118496254
2-[(2R)-4-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid
CID 118591044
2-[4-[3-Fluoro-6-(trifluoromethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid
CID 118591045
(2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-6-(trifluoromethyl)pyridin-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 118591222

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid (CID 171558388) is 2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid is O=C(O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2nc(C(F)(F)F)ccc2F)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
The InChIKey is QFBRKEITJWKOSN-TZCMFKBTSA-N. The full InChI is InChI=1S/C18H23F4N3O8/c19-9-1-2-12(18(20,21)22)25-17(9)24-10-6-33-11(16(30)15(10)29)5-23-13(26)7-31-3-4-32-8-14(27)28/h1-2,10-11,15-16,29-30H,3-8H2,(H,23,26)(H,24,25)(H,27,28)/t10-,11+,15+,16-/m0/s1.
What are the key properties of 2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid has a molecular weight of 485.39 g/mol, XLogP of -0.63, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid is sourced from PubChem (CID 171558388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).