N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide

C29H30F3NO5 — CID 156818388

IUPACN-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@H]1CO[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C29H30F3NO5/c30-29(31,32)28(34)33-24-19-36-25(20-35-16-21-10-4-1-5-11-21)27(38-18-23-14-8-3-9-15-23)26(24)37-17-22-12-6-2-7-13-22/h1-15,24-27H,16-20H2,(H,33,34)/t24-,25+,26+,27-/m0/s1
InChIKeySBNMJWTZMDETET-YAOOYPAMSA-N
MW529.56 g/mol
LogP4.82
Rot. Bonds11

About N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide

N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 156818388) has the molecular formula C29H30F3NO5 and a molecular weight of 529.56 g/mol. Its IUPAC name is N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID156818388
Molecular FormulaC29H30F3NO5
Molecular Weight529.56 g/mol
Exact Mass529.21
IUPAC NameN-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@H]1CO[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C29H30F3NO5/c30-29(31,32)28(34)33-24-19-36-25(20-35-16-21-10-4-1-5-11-21)27(38-18-23-14-8-3-9-15-23)26(24)37-17-22-12-6-2-7-13-22/h1-15,24-27H,16-20H2,(H,33,34)/t24-,25+,26+,27-/m0/s1
InChIKeySBNMJWTZMDETET-YAOOYPAMSA-N
XLogP4.82
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide (CID 156818388) is N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide is O=C(N[C@H]1CO[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(F)(F)F.
What is the InChIKey of N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is SBNMJWTZMDETET-YAOOYPAMSA-N. The full InChI is InChI=1S/C29H30F3NO5/c30-29(31,32)28(34)33-24-19-36-25(20-35-16-21-10-4-1-5-11-21)27(38-18-23-14-8-3-9-15-23)26(24)37-17-22-12-6-2-7-13-22/h1-15,24-27H,16-20H2,(H,33,34)/t24-,25+,26+,27-/m0/s1.
What are the key properties of N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide?
N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 529.56 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 156818388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).