(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide

C19H19F3N4O3 — CID 118006557

IUPAC(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C(=O)NC[C@H](O)C(F)(F)F)O1
InChIInChI=1S/C19H19F3N4O3/c1-11-9-26(10-15(29-11)18(28)25-8-16(27)19(20,21)22)14-5-4-12(7-23)17-13(14)3-2-6-24-17/h2-6,11,15-16,27H,8-10H2,1H3,(H,25,28)/t11-,15-,16+/m1/s1
InChIKeyFFCMTVDDLGFHTD-LYRGGWFBSA-N
MW408.38 g/mol
LogP1.74
Rot. Bonds4

About (2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide

(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide (PubChem CID 118006557) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is (2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide
PubChem CID118006557
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C(=O)NC[C@H](O)C(F)(F)F)O1
InChIInChI=1S/C19H19F3N4O3/c1-11-9-26(10-15(29-11)18(28)25-8-16(27)19(20,21)22)14-5-4-12(7-23)17-13(14)3-2-6-24-17/h2-6,11,15-16,27H,8-10H2,1H3,(H,25,28)/t11-,15-,16+/m1/s1
InChIKeyFFCMTVDDLGFHTD-LYRGGWFBSA-N
XLogP1.74
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide?
The IUPAC name of (2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide (CID 118006557) is (2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide.
What is the SMILES notation for (2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide?
The canonical SMILES for (2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C(=O)NC[C@H](O)C(F)(F)F)O1.
What is the InChIKey of (2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide?
The InChIKey is FFCMTVDDLGFHTD-LYRGGWFBSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-11-9-26(10-15(29-11)18(28)25-8-16(27)19(20,21)22)14-5-4-12(7-23)17-13(14)3-2-6-24-17/h2-6,11,15-16,27H,8-10H2,1H3,(H,25,28)/t11-,15-,16+/m1/s1.
What are the key properties of (2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide?
(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide has a molecular weight of 408.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide is sourced from PubChem (CID 118006557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).