2,2,2-trifluoro-N-[(2R,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide

C21H22F3NO5 — CID 11122761

IUPAC2,2,2-trifluoro-N-[(2R,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide
SMILESO=C(N[C@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1O)C(F)(F)F
InChIInChI=1S/C21H22F3NO5/c22-21(23,24)20(27)25-17-18(29-12-15-9-5-2-6-10-15)16(30-19(17)26)13-28-11-14-7-3-1-4-8-14/h1-10,16-19,26H,11-13H2,(H,25,27)/t16-,17+,18-,19-/m1/s1
InChIKeyPTRHVXJGSMRZPT-FCGDIQPGSA-N
MW425.40 g/mol
LogP2.55
Rot. Bonds8

About 2,2,2-trifluoro-N-[(2R,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide

2,2,2-trifluoro-N-[(2R,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide (PubChem CID 11122761) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2R,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2R,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide
PubChem CID11122761
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name2,2,2-trifluoro-N-[(2R,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide
SMILESO=C(N[C@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1O)C(F)(F)F
InChIInChI=1S/C21H22F3NO5/c22-21(23,24)20(27)25-17-18(29-12-15-9-5-2-6-10-15)16(30-19(17)26)13-28-11-14-7-3-1-4-8-14/h1-10,16-19,26H,11-13H2,(H,25,27)/t16-,17+,18-,19-/m1/s1
InChIKeyPTRHVXJGSMRZPT-FCGDIQPGSA-N
XLogP2.55
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2R,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2R,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide (CID 11122761) is 2,2,2-trifluoro-N-[(2R,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2R,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2R,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide is O=C(N[C@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(2R,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide?
The InChIKey is PTRHVXJGSMRZPT-FCGDIQPGSA-N. The full InChI is InChI=1S/C21H22F3NO5/c22-21(23,24)20(27)25-17-18(29-12-15-9-5-2-6-10-15)16(30-19(17)26)13-28-11-14-7-3-1-4-8-14/h1-10,16-19,26H,11-13H2,(H,25,27)/t16-,17+,18-,19-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2R,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide?
2,2,2-trifluoro-N-[(2R,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide has a molecular weight of 425.40 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2R,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide is sourced from PubChem (CID 11122761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).