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

C21H22F3NO2 — CID 110155176

IUPACN-[(2R,4R,6S)-2-(2,3-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide
SMILESCCC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(F)c2F)C1
InChIInChI=1S/C21H22F3NO2/c1-3-19(26)25-21(2)11-17(13-7-9-14(22)10-8-13)27-18(12-21)15-5-4-6-16(23)20(15)24/h4-10,17-18H,3,11-12H2,1-2H3,(H,25,26)/t17-,18+,21+/m0/s1
InChIKeyMJDVVMCRBBLZJD-WAOWUJCRSA-N
MW377.41 g/mol
LogP4.98
Rot. Bonds4

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

N-[(2R,4R,6S)-2-(2,3-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide (PubChem CID 110155176) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is N-[(2R,4R,6S)-2-(2,3-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide.

Molecular Properties

Compound NameN-[(2R,4R,6S)-2-(2,3-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide
PubChem CID110155176
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC NameN-[(2R,4R,6S)-2-(2,3-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide
SMILESCCC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(F)c2F)C1
InChIInChI=1S/C21H22F3NO2/c1-3-19(26)25-21(2)11-17(13-7-9-14(22)10-8-13)27-18(12-21)15-5-4-6-16(23)20(15)24/h4-10,17-18H,3,11-12H2,1-2H3,(H,25,26)/t17-,18+,21+/m0/s1
InChIKeyMJDVVMCRBBLZJD-WAOWUJCRSA-N
XLogP4.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.98
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-(2,3-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide?
The IUPAC name of N-[(2R,4R,6S)-2-(2,3-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide (CID 110155176) is N-[(2R,4R,6S)-2-(2,3-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide.
What is the SMILES notation for N-[(2R,4R,6S)-2-(2,3-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide?
The canonical SMILES for N-[(2R,4R,6S)-2-(2,3-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide is CCC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(F)c2F)C1.
What is the InChIKey of N-[(2R,4R,6S)-2-(2,3-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide?
The InChIKey is MJDVVMCRBBLZJD-WAOWUJCRSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-3-19(26)25-21(2)11-17(13-7-9-14(22)10-8-13)27-18(12-21)15-5-4-6-16(23)20(15)24/h4-10,17-18H,3,11-12H2,1-2H3,(H,25,26)/t17-,18+,21+/m0/s1.
What are the key properties of N-[(2R,4R,6S)-2-(2,3-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide?
N-[(2R,4R,6S)-2-(2,3-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide has a molecular weight of 377.41 g/mol, XLogP of 4.98, 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-(2,3-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide is sourced from PubChem (CID 110155176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).