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

C21H22ClF2NO2 — CID 110155085

IUPACN-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide
SMILESCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H22ClF2NO2/c1-3-20(26)25-21(2)11-18(13-4-7-15(22)8-5-13)27-19(12-21)14-6-9-16(23)17(24)10-14/h4-10,18-19H,3,11-12H2,1-2H3,(H,25,26)/t18-,19+,21-/m0/s1
InChIKeyBFLHNVJWRXGNBM-ZVDOUQERSA-N
MW393.86 g/mol
LogP5.50
Rot. Bonds4

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

N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide (PubChem CID 110155085) has the molecular formula C21H22ClF2NO2 and a molecular weight of 393.86 g/mol. Its IUPAC name is N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide.

Molecular Properties

Compound NameN-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide
PubChem CID110155085
Molecular FormulaC21H22ClF2NO2
Molecular Weight393.86 g/mol
Exact Mass393.13
IUPAC NameN-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide
SMILESCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H22ClF2NO2/c1-3-20(26)25-21(2)11-18(13-4-7-15(22)8-5-13)27-19(12-21)14-6-9-16(23)17(24)10-14/h4-10,18-19H,3,11-12H2,1-2H3,(H,25,26)/t18-,19+,21-/m0/s1
InChIKeyBFLHNVJWRXGNBM-ZVDOUQERSA-N
XLogP5.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.86
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide?
The IUPAC name of N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide (CID 110155085) is N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide.
What is the SMILES notation for N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide?
The canonical SMILES for N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide is CCC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide?
The InChIKey is BFLHNVJWRXGNBM-ZVDOUQERSA-N. The full InChI is InChI=1S/C21H22ClF2NO2/c1-3-20(26)25-21(2)11-18(13-4-7-15(22)8-5-13)27-19(12-21)14-6-9-16(23)17(24)10-14/h4-10,18-19H,3,11-12H2,1-2H3,(H,25,26)/t18-,19+,21-/m0/s1.
What are the key properties of N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide?
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide has a molecular weight of 393.86 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide is sourced from PubChem (CID 110155085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).