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

C22H24ClF2NO2 — CID 110155192

IUPACN-[(2R,4R,6S)-2-(4-chloro-3-fluorophenyl)-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](c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C22H24ClF2NO2/c1-13(2)21(27)26-22(3)11-19(14-4-7-16(24)8-5-14)28-20(12-22)15-6-9-17(23)18(25)10-15/h4-10,13,19-20H,11-12H2,1-3H3,(H,26,27)/t19-,20+,22+/m0/s1
InChIKeyYCXWUWKEGBVSGC-TUNNFDKTSA-N
MW407.89 g/mol
LogP5.74
Rot. Bonds4

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

N-[(2R,4R,6S)-2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide (PubChem CID 110155192) has the molecular formula C22H24ClF2NO2 and a molecular weight of 407.89 g/mol. Its IUPAC name is N-[(2R,4R,6S)-2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R,4R,6S)-2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide
PubChem CID110155192
Molecular FormulaC22H24ClF2NO2
Molecular Weight407.89 g/mol
Exact Mass407.15
IUPAC NameN-[(2R,4R,6S)-2-(4-chloro-3-fluorophenyl)-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](c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C22H24ClF2NO2/c1-13(2)21(27)26-22(3)11-19(14-4-7-16(24)8-5-14)28-20(12-22)15-6-9-17(23)18(25)10-15/h4-10,13,19-20H,11-12H2,1-3H3,(H,26,27)/t19-,20+,22+/m0/s1
InChIKeyYCXWUWKEGBVSGC-TUNNFDKTSA-N
XLogP5.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.89
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,6S)-2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(2R,4R,6S)-2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide (CID 110155192) is N-[(2R,4R,6S)-2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2R,4R,6S)-2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2R,4R,6S)-2-(4-chloro-3-fluorophenyl)-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](c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of N-[(2R,4R,6S)-2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide?
The InChIKey is YCXWUWKEGBVSGC-TUNNFDKTSA-N. The full InChI is InChI=1S/C22H24ClF2NO2/c1-13(2)21(27)26-22(3)11-19(14-4-7-16(24)8-5-14)28-20(12-22)15-6-9-17(23)18(25)10-15/h4-10,13,19-20H,11-12H2,1-3H3,(H,26,27)/t19-,20+,22+/m0/s1.
What are the key properties of N-[(2R,4R,6S)-2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide?
N-[(2R,4R,6S)-2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide has a molecular weight of 407.89 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,6S)-2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110155192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).