(2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide

C15H16ClF3N2O4 — CID 27604008

IUPAC(2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)C[C@H](C)O1
InChIInChI=1S/C15H16ClF3N2O4/c1-8-6-21(7-9(2)23-8)13(22)20-15(14(17,18)19)24-11-4-3-10(16)5-12(11)25-15/h3-5,8-9H,6-7H2,1-2H3,(H,20,22)/t8-,9+,15-/m1/s1
InChIKeyFNTYJAQQGSTTJG-CEFVDNRUSA-N
MW380.75 g/mol
LogP3.15
Rot. Bonds1

About (2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide

(2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide (PubChem CID 27604008) has the molecular formula C15H16ClF3N2O4 and a molecular weight of 380.75 g/mol. Its IUPAC name is (2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide
PubChem CID27604008
Molecular FormulaC15H16ClF3N2O4
Molecular Weight380.75 g/mol
Exact Mass380.08
IUPAC Name(2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)C[C@H](C)O1
InChIInChI=1S/C15H16ClF3N2O4/c1-8-6-21(7-9(2)23-8)13(22)20-15(14(17,18)19)24-11-4-3-10(16)5-12(11)25-15/h3-5,8-9H,6-7H2,1-2H3,(H,20,22)/t8-,9+,15-/m1/s1
InChIKeyFNTYJAQQGSTTJG-CEFVDNRUSA-N
XLogP3.15
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.75
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
CID 35139893
ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 2160788
N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide
CID 993032
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea
CID 3623231
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea
CID 3474903
S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate
CID 1101688
N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
CID 7025017
(2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1192885
3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium
CID 2160751
(2R,6R)-N-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 41097571
ethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate
CID 2160858
dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 2160723

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide?
The IUPAC name of (2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide (CID 27604008) is (2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide.
What is the SMILES notation for (2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide?
The canonical SMILES for (2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide is C[C@@H]1CN(C(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide?
The InChIKey is FNTYJAQQGSTTJG-CEFVDNRUSA-N. The full InChI is InChI=1S/C15H16ClF3N2O4/c1-8-6-21(7-9(2)23-8)13(22)20-15(14(17,18)19)24-11-4-3-10(16)5-12(11)25-15/h3-5,8-9H,6-7H2,1-2H3,(H,20,22)/t8-,9+,15-/m1/s1.
What are the key properties of (2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide?
(2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide has a molecular weight of 380.75 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide is sourced from PubChem (CID 27604008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).