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

C27H25ClF3NO2 — CID 110076160

IUPACN-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]oxan-4-yl]-2-phenylacetamide
SMILESC[C@]1(NC(=O)Cc2ccccc2)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H25ClF3NO2/c1-26(32-25(33)15-18-5-3-2-4-6-18)16-23(19-7-11-21(12-8-19)27(29,30)31)34-24(17-26)20-9-13-22(28)14-10-20/h2-14,23-24H,15-17H2,1H3,(H,32,33)/t23-,24+,26-/m1/s1
InChIKeyLVERMRUROOGVDL-RMTZWNOUSA-N
MW487.95 g/mol
LogP7.07
Rot. Bonds5

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

N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]oxan-4-yl]-2-phenylacetamide (PubChem CID 110076160) has the molecular formula C27H25ClF3NO2 and a molecular weight of 487.95 g/mol. Its IUPAC name is N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]oxan-4-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]oxan-4-yl]-2-phenylacetamide
PubChem CID110076160
Molecular FormulaC27H25ClF3NO2
Molecular Weight487.95 g/mol
Exact Mass487.15
IUPAC NameN-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]oxan-4-yl]-2-phenylacetamide
SMILESC[C@]1(NC(=O)Cc2ccccc2)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H25ClF3NO2/c1-26(32-25(33)15-18-5-3-2-4-6-18)16-23(19-7-11-21(12-8-19)27(29,30)31)34-24(17-26)20-9-13-22(28)14-10-20/h2-14,23-24H,15-17H2,1H3,(H,32,33)/t23-,24+,26-/m1/s1
InChIKeyLVERMRUROOGVDL-RMTZWNOUSA-N
XLogP7.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.95
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]oxan-4-yl]-2-phenylacetamide?
The IUPAC name of N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]oxan-4-yl]-2-phenylacetamide (CID 110076160) is N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]oxan-4-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]oxan-4-yl]-2-phenylacetamide?
The canonical SMILES for N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]oxan-4-yl]-2-phenylacetamide is C[C@]1(NC(=O)Cc2ccccc2)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]oxan-4-yl]-2-phenylacetamide?
The InChIKey is LVERMRUROOGVDL-RMTZWNOUSA-N. The full InChI is InChI=1S/C27H25ClF3NO2/c1-26(32-25(33)15-18-5-3-2-4-6-18)16-23(19-7-11-21(12-8-19)27(29,30)31)34-24(17-26)20-9-13-22(28)14-10-20/h2-14,23-24H,15-17H2,1H3,(H,32,33)/t23-,24+,26-/m1/s1.
What are the key properties of N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]oxan-4-yl]-2-phenylacetamide?
N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]oxan-4-yl]-2-phenylacetamide has a molecular weight of 487.95 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]oxan-4-yl]-2-phenylacetamide is sourced from PubChem (CID 110076160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).