N-[(2S,4S,6R)-2-(4-chlorophenyl)-4-methyl-6-[3-(trifluoromethyl)phenyl]oxan-4-yl]-2-methylpropanamide

C23H25ClF3NO2 — CID 110135255

IUPACN-[(2S,4S,6R)-2-(4-chlorophenyl)-4-methyl-6-[3-(trifluoromethyl)phenyl]oxan-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H25ClF3NO2/c1-14(2)21(29)28-22(3)12-19(15-7-9-18(24)10-8-15)30-20(13-22)16-5-4-6-17(11-16)23(25,26)27/h4-11,14,19-20H,12-13H2,1-3H3,(H,28,29)/t19-,20+,22-/m0/s1
InChIKeyLYNDBKWIGYOTPU-VWPQPMDRSA-N
MW439.91 g/mol
LogP6.48
Rot. Bonds4

About N-[(2S,4S,6R)-2-(4-chlorophenyl)-4-methyl-6-[3-(trifluoromethyl)phenyl]oxan-4-yl]-2-methylpropanamide

N-[(2S,4S,6R)-2-(4-chlorophenyl)-4-methyl-6-[3-(trifluoromethyl)phenyl]oxan-4-yl]-2-methylpropanamide (PubChem CID 110135255) has the molecular formula C23H25ClF3NO2 and a molecular weight of 439.91 g/mol. Its IUPAC name is N-[(2S,4S,6R)-2-(4-chlorophenyl)-4-methyl-6-[3-(trifluoromethyl)phenyl]oxan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S,4S,6R)-2-(4-chlorophenyl)-4-methyl-6-[3-(trifluoromethyl)phenyl]oxan-4-yl]-2-methylpropanamide
PubChem CID110135255
Molecular FormulaC23H25ClF3NO2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC NameN-[(2S,4S,6R)-2-(4-chlorophenyl)-4-methyl-6-[3-(trifluoromethyl)phenyl]oxan-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H25ClF3NO2/c1-14(2)21(29)28-22(3)12-19(15-7-9-18(24)10-8-15)30-20(13-22)16-5-4-6-17(11-16)23(25,26)27/h4-11,14,19-20H,12-13H2,1-3H3,(H,28,29)/t19-,20+,22-/m0/s1
InChIKeyLYNDBKWIGYOTPU-VWPQPMDRSA-N
XLogP6.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S*,4R*,6S*)-2-benzyl-6-(4-chlorophenyl)tetrahydro-2H-pyran-4-yl]acetamide
CID 50950810
N-[(2S,4R,6R)-2-(6-chloro-2-fluoro-3-methylphenyl)-6-propan-2-yloxan-4-yl]acetamide
CID 50953176
N-[(2R*,4S*,6R*)-2-(4-chlorophenyl)-6-isobutyltetrahydro-2H-pyran-4-yl]acetamide
CID 133138062
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyloxan-4-yl]-2-phenylacetamide
CID 110076159
N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]oxan-4-yl]-2-phenylacetamide
CID 110076160
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyloxan-4-yl]-2-(4-fluorophenyl)acetamide
CID 110076234
N-[(2S,6R)-2,6-bis(4-chlorophenyl)-4-methyloxan-4-yl]-2-(4-fluorophenyl)acetamide
CID 110076235
N-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110122956
N-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
CID 110122957
N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110122965
N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
CID 110122966
N-[(2R,4R,4aS,7R,8aR)-2-(4-chloro-2-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110122997

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,6R)-2-(4-chlorophenyl)-4-methyl-6-[3-(trifluoromethyl)phenyl]oxan-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(2S,4S,6R)-2-(4-chlorophenyl)-4-methyl-6-[3-(trifluoromethyl)phenyl]oxan-4-yl]-2-methylpropanamide (CID 110135255) is N-[(2S,4S,6R)-2-(4-chlorophenyl)-4-methyl-6-[3-(trifluoromethyl)phenyl]oxan-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2S,4S,6R)-2-(4-chlorophenyl)-4-methyl-6-[3-(trifluoromethyl)phenyl]oxan-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2S,4S,6R)-2-(4-chlorophenyl)-4-methyl-6-[3-(trifluoromethyl)phenyl]oxan-4-yl]-2-methylpropanamide is CC(C)C(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[(2S,4S,6R)-2-(4-chlorophenyl)-4-methyl-6-[3-(trifluoromethyl)phenyl]oxan-4-yl]-2-methylpropanamide?
The InChIKey is LYNDBKWIGYOTPU-VWPQPMDRSA-N. The full InChI is InChI=1S/C23H25ClF3NO2/c1-14(2)21(29)28-22(3)12-19(15-7-9-18(24)10-8-15)30-20(13-22)16-5-4-6-17(11-16)23(25,26)27/h4-11,14,19-20H,12-13H2,1-3H3,(H,28,29)/t19-,20+,22-/m0/s1.
What are the key properties of N-[(2S,4S,6R)-2-(4-chlorophenyl)-4-methyl-6-[3-(trifluoromethyl)phenyl]oxan-4-yl]-2-methylpropanamide?
N-[(2S,4S,6R)-2-(4-chlorophenyl)-4-methyl-6-[3-(trifluoromethyl)phenyl]oxan-4-yl]-2-methylpropanamide has a molecular weight of 439.91 g/mol, XLogP of 6.48, 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)-4-methyl-6-[3-(trifluoromethyl)phenyl]oxan-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110135255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).