N-[(2R,3R,4S,6S)-3-benzyl-3,6-dihydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

C15H18F3NO4 — CID 57059003

IUPACN-[(2R,3R,4S,6S)-3-benzyl-3,6-dihydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H]1O[C@H](O)C[C@H](NC(=O)C(F)(F)F)[C@]1(O)Cc1ccccc1
InChIInChI=1S/C15H18F3NO4/c1-9-14(22,8-10-5-3-2-4-6-10)11(7-12(20)23-9)19-13(21)15(16,17)18/h2-6,9,11-12,20,22H,7-8H2,1H3,(H,19,21)/t9-,11+,12+,14+/m1/s1
InChIKeyWYTMRZJNRRCDPJ-XVSYOHENSA-N
MW333.31 g/mol
LogP1.13
Rot. Bonds3

About N-[(2R,3R,4S,6S)-3-benzyl-3,6-dihydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

N-[(2R,3R,4S,6S)-3-benzyl-3,6-dihydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 57059003) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is N-[(2R,3R,4S,6S)-3-benzyl-3,6-dihydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,6S)-3-benzyl-3,6-dihydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID57059003
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC NameN-[(2R,3R,4S,6S)-3-benzyl-3,6-dihydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H]1O[C@H](O)C[C@H](NC(=O)C(F)(F)F)[C@]1(O)Cc1ccccc1
InChIInChI=1S/C15H18F3NO4/c1-9-14(22,8-10-5-3-2-4-6-10)11(7-12(20)23-9)19-13(21)15(16,17)18/h2-6,9,11-12,20,22H,7-8H2,1H3,(H,19,21)/t9-,11+,12+,14+/m1/s1
InChIKeyWYTMRZJNRRCDPJ-XVSYOHENSA-N
XLogP1.13
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,6S)-3-benzyl-3,6-dihydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2R,3R,4S,6S)-3-benzyl-3,6-dihydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (CID 57059003) is N-[(2R,3R,4S,6S)-3-benzyl-3,6-dihydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2R,3R,4S,6S)-3-benzyl-3,6-dihydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2R,3R,4S,6S)-3-benzyl-3,6-dihydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is C[C@H]1O[C@H](O)C[C@H](NC(=O)C(F)(F)F)[C@]1(O)Cc1ccccc1.
What is the InChIKey of N-[(2R,3R,4S,6S)-3-benzyl-3,6-dihydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is WYTMRZJNRRCDPJ-XVSYOHENSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-9-14(22,8-10-5-3-2-4-6-10)11(7-12(20)23-9)19-13(21)15(16,17)18/h2-6,9,11-12,20,22H,7-8H2,1H3,(H,19,21)/t9-,11+,12+,14+/m1/s1.
What are the key properties of N-[(2R,3R,4S,6S)-3-benzyl-3,6-dihydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
N-[(2R,3R,4S,6S)-3-benzyl-3,6-dihydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 333.31 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,6S)-3-benzyl-3,6-dihydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 57059003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).