(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-[6-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]morpholine

C23H28ClF3N4O — CID 170198349

IUPAC(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-[6-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]morpholine
SMILESC[C@H]1CN(C2CCN(c3cncc(C(F)(F)F)n3)CC2)[C@@H](CCc2ccc(Cl)cc2)CO1
InChIInChI=1S/C23H28ClF3N4O/c1-16-14-31(20(15-32-16)7-4-17-2-5-18(24)6-3-17)19-8-10-30(11-9-19)22-13-28-12-21(29-22)23(25,26)27/h2-3,5-6,12-13,16,19-20H,4,7-11,14-15H2,1H3/t16-,20-/m0/s1
InChIKeyAFSGSBQQQGTOAQ-JXFKEZNVSA-N
MW468.95 g/mol
LogP4.84
Rot. Bonds5

About (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-[6-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]morpholine

(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-[6-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]morpholine (PubChem CID 170198349) has the molecular formula C23H28ClF3N4O and a molecular weight of 468.95 g/mol. Its IUPAC name is (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-[6-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]morpholine.

Molecular Properties

Compound Name(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-[6-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]morpholine
PubChem CID170198349
Molecular FormulaC23H28ClF3N4O
Molecular Weight468.95 g/mol
Exact Mass468.19
IUPAC Name(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-[6-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]morpholine
SMILESC[C@H]1CN(C2CCN(c3cncc(C(F)(F)F)n3)CC2)[C@@H](CCc2ccc(Cl)cc2)CO1
InChIInChI=1S/C23H28ClF3N4O/c1-16-14-31(20(15-32-16)7-4-17-2-5-18(24)6-3-17)19-8-10-30(11-9-19)22-13-28-12-21(29-22)23(25,26)27/h2-3,5-6,12-13,16,19-20H,4,7-11,14-15H2,1H3/t16-,20-/m0/s1
InChIKeyAFSGSBQQQGTOAQ-JXFKEZNVSA-N
XLogP4.84
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-[6-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]morpholine?
The IUPAC name of (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-[6-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]morpholine (CID 170198349) is (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-[6-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]morpholine.
What is the SMILES notation for (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-[6-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]morpholine?
The canonical SMILES for (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-[6-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]morpholine is C[C@H]1CN(C2CCN(c3cncc(C(F)(F)F)n3)CC2)[C@@H](CCc2ccc(Cl)cc2)CO1.
What is the InChIKey of (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-[6-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]morpholine?
The InChIKey is AFSGSBQQQGTOAQ-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H28ClF3N4O/c1-16-14-31(20(15-32-16)7-4-17-2-5-18(24)6-3-17)19-8-10-30(11-9-19)22-13-28-12-21(29-22)23(25,26)27/h2-3,5-6,12-13,16,19-20H,4,7-11,14-15H2,1H3/t16-,20-/m0/s1.
What are the key properties of (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-[6-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]morpholine?
(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-[6-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]morpholine has a molecular weight of 468.95 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-[6-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]morpholine is sourced from PubChem (CID 170198349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).