N-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide

C22H24F3NO3 — CID 110155049

IUPACN-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C22H24F3NO3/c1-22(26-21(27)9-10-28-2)12-19(14-3-5-15(23)6-4-14)29-20(13-22)17-8-7-16(24)11-18(17)25/h3-8,11,19-20H,9-10,12-13H2,1-2H3,(H,26,27)/t19-,20+,22-/m0/s1
InChIKeyGFDNRZRHYYEVEE-VWPQPMDRSA-N
MW407.43 g/mol
LogP4.61
Rot. Bonds6

About N-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide

N-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide (PubChem CID 110155049) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
PubChem CID110155049
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC NameN-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C22H24F3NO3/c1-22(26-21(27)9-10-28-2)12-19(14-3-5-15(23)6-4-14)29-20(13-22)17-8-7-16(24)11-18(17)25/h3-8,11,19-20H,9-10,12-13H2,1-2H3,(H,26,27)/t19-,20+,22-/m0/s1
InChIKeyGFDNRZRHYYEVEE-VWPQPMDRSA-N
XLogP4.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The IUPAC name of N-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide (CID 110155049) is N-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide is COCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(F)cc2F)C1.
What is the InChIKey of N-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The InChIKey is GFDNRZRHYYEVEE-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H24F3NO3/c1-22(26-21(27)9-10-28-2)12-19(14-3-5-15(23)6-4-14)29-20(13-22)17-8-7-16(24)11-18(17)25/h3-8,11,19-20H,9-10,12-13H2,1-2H3,(H,26,27)/t19-,20+,22-/m0/s1.
What are the key properties of N-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
N-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide has a molecular weight of 407.43 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110155049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).