N-[4-[(2S,3R,6R)-3,6-dimethylmorpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C20H22F3N3O3 — CID 118700446

IUPACN-[4-[(2S,3R,6R)-3,6-dimethylmorpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESC[C@@H]1CN[C@H](C)[C@H](c2ccc(NC(=O)c3ccc(OCC(F)(F)F)nc3)cc2)O1
InChIInChI=1S/C20H22F3N3O3/c1-12-9-24-13(2)18(29-12)14-3-6-16(7-4-14)26-19(27)15-5-8-17(25-10-15)28-11-20(21,22)23/h3-8,10,12-13,18,24H,9,11H2,1-2H3,(H,26,27)/t12-,13-,18-/m1/s1
InChIKeyGKGYAYAHVXRRTL-SNUQEOBHSA-N
MW409.41 g/mol
LogP3.71
Rot. Bonds5

About N-[4-[(2S,3R,6R)-3,6-dimethylmorpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

N-[4-[(2S,3R,6R)-3,6-dimethylmorpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 118700446) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is N-[4-[(2S,3R,6R)-3,6-dimethylmorpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S,3R,6R)-3,6-dimethylmorpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID118700446
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC NameN-[4-[(2S,3R,6R)-3,6-dimethylmorpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESC[C@@H]1CN[C@H](C)[C@H](c2ccc(NC(=O)c3ccc(OCC(F)(F)F)nc3)cc2)O1
InChIInChI=1S/C20H22F3N3O3/c1-12-9-24-13(2)18(29-12)14-3-6-16(7-4-14)26-19(27)15-5-8-17(25-10-15)28-11-20(21,22)23/h3-8,10,12-13,18,24H,9,11H2,1-2H3,(H,26,27)/t12-,13-,18-/m1/s1
InChIKeyGKGYAYAHVXRRTL-SNUQEOBHSA-N
XLogP3.71
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,3R,6R)-3,6-dimethylmorpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[4-[(2S,3R,6R)-3,6-dimethylmorpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 118700446) is N-[4-[(2S,3R,6R)-3,6-dimethylmorpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[(2S,3R,6R)-3,6-dimethylmorpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[(2S,3R,6R)-3,6-dimethylmorpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is C[C@@H]1CN[C@H](C)[C@H](c2ccc(NC(=O)c3ccc(OCC(F)(F)F)nc3)cc2)O1.
What is the InChIKey of N-[4-[(2S,3R,6R)-3,6-dimethylmorpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is GKGYAYAHVXRRTL-SNUQEOBHSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-12-9-24-13(2)18(29-12)14-3-6-16(7-4-14)26-19(27)15-5-8-17(25-10-15)28-11-20(21,22)23/h3-8,10,12-13,18,24H,9,11H2,1-2H3,(H,26,27)/t12-,13-,18-/m1/s1.
What are the key properties of N-[4-[(2S,3R,6R)-3,6-dimethylmorpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-[4-[(2S,3R,6R)-3,6-dimethylmorpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 409.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,3R,6R)-3,6-dimethylmorpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 118700446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).