N-[(2R,4S,6S)-2-(5-fluoro-2-hydroxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide

C22H25F2NO3 — CID 110155038

IUPACN-[(2R,4S,6S)-2-(5-fluoro-2-hydroxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(F)ccc2O)C1
InChIInChI=1S/C22H25F2NO3/c1-13(2)21(27)25-22(3)11-19(14-4-6-15(23)7-5-14)28-20(12-22)17-10-16(24)8-9-18(17)26/h4-10,13,19-20,26H,11-12H2,1-3H3,(H,25,27)/t19-,20+,22-/m0/s1
InChIKeyABIBYSJLQJKQSM-VWPQPMDRSA-N
MW389.44 g/mol
LogP4.79
Rot. Bonds4

About N-[(2R,4S,6S)-2-(5-fluoro-2-hydroxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide

N-[(2R,4S,6S)-2-(5-fluoro-2-hydroxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide (PubChem CID 110155038) has the molecular formula C22H25F2NO3 and a molecular weight of 389.44 g/mol. Its IUPAC name is N-[(2R,4S,6S)-2-(5-fluoro-2-hydroxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R,4S,6S)-2-(5-fluoro-2-hydroxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide
PubChem CID110155038
Molecular FormulaC22H25F2NO3
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC NameN-[(2R,4S,6S)-2-(5-fluoro-2-hydroxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(F)ccc2O)C1
InChIInChI=1S/C22H25F2NO3/c1-13(2)21(27)25-22(3)11-19(14-4-6-15(23)7-5-14)28-20(12-22)17-10-16(24)8-9-18(17)26/h4-10,13,19-20,26H,11-12H2,1-3H3,(H,25,27)/t19-,20+,22-/m0/s1
InChIKeyABIBYSJLQJKQSM-VWPQPMDRSA-N
XLogP4.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,6S)-2-(5-fluoro-2-hydroxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(2R,4S,6S)-2-(5-fluoro-2-hydroxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide (CID 110155038) is N-[(2R,4S,6S)-2-(5-fluoro-2-hydroxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2R,4S,6S)-2-(5-fluoro-2-hydroxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2R,4S,6S)-2-(5-fluoro-2-hydroxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide is CC(C)C(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(F)ccc2O)C1.
What is the InChIKey of N-[(2R,4S,6S)-2-(5-fluoro-2-hydroxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide?
The InChIKey is ABIBYSJLQJKQSM-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H25F2NO3/c1-13(2)21(27)25-22(3)11-19(14-4-6-15(23)7-5-14)28-20(12-22)17-10-16(24)8-9-18(17)26/h4-10,13,19-20,26H,11-12H2,1-3H3,(H,25,27)/t19-,20+,22-/m0/s1.
What are the key properties of N-[(2R,4S,6S)-2-(5-fluoro-2-hydroxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide?
N-[(2R,4S,6S)-2-(5-fluoro-2-hydroxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide has a molecular weight of 389.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,6S)-2-(5-fluoro-2-hydroxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110155038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).