(2S,6S)-4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2,6-dimethylmorpholine

C22H20ClF3N4O — CID 71199829

IUPAC(2S,6S)-4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2,6-dimethylmorpholine
SMILESC[C@H]1CN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)C[C@H](C)O1
InChIInChI=1S/C22H20ClF3N4O/c1-13-11-30(12-14(2)31-13)19-10-28-20(15-3-5-16(6-4-15)22(24,25)26)21(29-19)17-7-8-27-9-18(17)23/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyHAZVDCSSFBPOQO-KBPBESRZSA-N
MW448.88 g/mol
LogP5.49
Rot. Bonds3

About (2S,6S)-4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2,6-dimethylmorpholine

(2S,6S)-4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2,6-dimethylmorpholine (PubChem CID 71199829) has the molecular formula C22H20ClF3N4O and a molecular weight of 448.88 g/mol. Its IUPAC name is (2S,6S)-4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6S)-4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2,6-dimethylmorpholine
PubChem CID71199829
Molecular FormulaC22H20ClF3N4O
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC Name(2S,6S)-4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2,6-dimethylmorpholine
SMILESC[C@H]1CN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)C[C@H](C)O1
InChIInChI=1S/C22H20ClF3N4O/c1-13-11-30(12-14(2)31-13)19-10-28-20(15-3-5-16(6-4-15)22(24,25)26)21(29-19)17-7-8-27-9-18(17)23/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyHAZVDCSSFBPOQO-KBPBESRZSA-N
XLogP5.49
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6S)-4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2,6-dimethylmorpholine (CID 71199829) is (2S,6S)-4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6S)-4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6S)-4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2,6-dimethylmorpholine is C[C@H]1CN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)C[C@H](C)O1.
What is the InChIKey of (2S,6S)-4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2,6-dimethylmorpholine?
The InChIKey is HAZVDCSSFBPOQO-KBPBESRZSA-N. The full InChI is InChI=1S/C22H20ClF3N4O/c1-13-11-30(12-14(2)31-13)19-10-28-20(15-3-5-16(6-4-15)22(24,25)26)21(29-19)17-7-8-27-9-18(17)23/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (2S,6S)-4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2,6-dimethylmorpholine?
(2S,6S)-4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2,6-dimethylmorpholine has a molecular weight of 448.88 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 71199829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).