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

C26H32F3NO5 — CID 176734978

IUPACN-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide
SMILESCCCCO[C@@H]1[C@H](OCc2ccccc2)[C@H](NC(=O)C(F)(F)F)CO[C@@H]1COCc1ccccc1
InChIInChI=1S/C26H32F3NO5/c1-2-3-14-33-24-22(18-32-15-19-10-6-4-7-11-19)34-17-21(30-25(31)26(27,28)29)23(24)35-16-20-12-8-5-9-13-20/h4-13,21-24H,2-3,14-18H2,1H3,(H,30,31)/t21-,22-,23-,24+/m1/s1
InChIKeyAIXZSUYTAOBLFU-YCAMKHIRSA-N
MW495.54 g/mol
LogP4.42
Rot. Bonds12

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

N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 176734978) has the molecular formula C26H32F3NO5 and a molecular weight of 495.54 g/mol. Its IUPAC name is N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID176734978
Molecular FormulaC26H32F3NO5
Molecular Weight495.54 g/mol
Exact Mass495.22
IUPAC NameN-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide
SMILESCCCCO[C@@H]1[C@H](OCc2ccccc2)[C@H](NC(=O)C(F)(F)F)CO[C@@H]1COCc1ccccc1
InChIInChI=1S/C26H32F3NO5/c1-2-3-14-33-24-22(18-32-15-19-10-6-4-7-11-19)34-17-21(30-25(31)26(27,28)29)23(24)35-16-20-12-8-5-9-13-20/h4-13,21-24H,2-3,14-18H2,1H3,(H,30,31)/t21-,22-,23-,24+/m1/s1
InChIKeyAIXZSUYTAOBLFU-YCAMKHIRSA-N
XLogP4.42
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide (CID 176734978) is N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide is CCCCO[C@@H]1[C@H](OCc2ccccc2)[C@H](NC(=O)C(F)(F)F)CO[C@@H]1COCc1ccccc1.
What is the InChIKey of N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is AIXZSUYTAOBLFU-YCAMKHIRSA-N. The full InChI is InChI=1S/C26H32F3NO5/c1-2-3-14-33-24-22(18-32-15-19-10-6-4-7-11-19)34-17-21(30-25(31)26(27,28)29)23(24)35-16-20-12-8-5-9-13-20/h4-13,21-24H,2-3,14-18H2,1H3,(H,30,31)/t21-,22-,23-,24+/m1/s1.
What are the key properties of N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide?
N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 495.54 g/mol, XLogP of 4.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 176734978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).