(2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide

C14H15ClF3NO3 — CID 97060387

IUPAC(2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide
SMILESCN(C(=O)[C@@H]1COCCO1)[C@H](c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C14H15ClF3NO3/c1-19(13(20)11-8-21-6-7-22-11)12(14(16,17)18)9-2-4-10(15)5-3-9/h2-5,11-12H,6-8H2,1H3/t11-,12+/m0/s1
InChIKeyGUSBEIRLHIXMAZ-NWDGAFQWSA-N
MW337.73 g/mol
LogP2.82
Rot. Bonds3

About (2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide

(2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide (PubChem CID 97060387) has the molecular formula C14H15ClF3NO3 and a molecular weight of 337.73 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide
PubChem CID97060387
Molecular FormulaC14H15ClF3NO3
Molecular Weight337.73 g/mol
Exact Mass337.07
IUPAC Name(2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide
SMILESCN(C(=O)[C@@H]1COCCO1)[C@H](c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C14H15ClF3NO3/c1-19(13(20)11-8-21-6-7-22-11)12(14(16,17)18)9-2-4-10(15)5-3-9/h2-5,11-12H,6-8H2,1H3/t11-,12+/m0/s1
InChIKeyGUSBEIRLHIXMAZ-NWDGAFQWSA-N
XLogP2.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide (CID 97060387) is (2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide is CN(C(=O)[C@@H]1COCCO1)[C@H](c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide?
The InChIKey is GUSBEIRLHIXMAZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H15ClF3NO3/c1-19(13(20)11-8-21-6-7-22-11)12(14(16,17)18)9-2-4-10(15)5-3-9/h2-5,11-12H,6-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide?
(2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide has a molecular weight of 337.73 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 97060387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).