(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]morpholine

C23H27ClF3N3O — CID 168678995

IUPAC(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]morpholine
SMILESC[C@H]1CN(C2CCN(c3ncccc3C(F)(F)F)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C23H27ClF3N3O/c1-16-14-30(20(15-31-16)13-17-4-6-18(24)7-5-17)19-8-11-29(12-9-19)22-21(23(25,26)27)3-2-10-28-22/h2-7,10,16,19-20H,8-9,11-15H2,1H3/t16-,20-/m0/s1
InChIKeyUHWGUDLQCGGTFF-JXFKEZNVSA-N
MW453.94 g/mol
LogP5.05
Rot. Bonds4

About (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]morpholine

(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]morpholine (PubChem CID 168678995) has the molecular formula C23H27ClF3N3O and a molecular weight of 453.94 g/mol. Its IUPAC name is (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]morpholine.

Molecular Properties

Compound Name(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]morpholine
PubChem CID168678995
Molecular FormulaC23H27ClF3N3O
Molecular Weight453.94 g/mol
Exact Mass453.18
IUPAC Name(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]morpholine
SMILESC[C@H]1CN(C2CCN(c3ncccc3C(F)(F)F)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C23H27ClF3N3O/c1-16-14-30(20(15-31-16)13-17-4-6-18(24)7-5-17)19-8-11-29(12-9-19)22-21(23(25,26)27)3-2-10-28-22/h2-7,10,16,19-20H,8-9,11-15H2,1H3/t16-,20-/m0/s1
InChIKeyUHWGUDLQCGGTFF-JXFKEZNVSA-N
XLogP5.05
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.94
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]morpholine?
The IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]morpholine (CID 168678995) is (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]morpholine.
What is the SMILES notation for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]morpholine?
The canonical SMILES for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]morpholine is C[C@H]1CN(C2CCN(c3ncccc3C(F)(F)F)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]morpholine?
The InChIKey is UHWGUDLQCGGTFF-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H27ClF3N3O/c1-16-14-30(20(15-31-16)13-17-4-6-18(24)7-5-17)19-8-11-29(12-9-19)22-21(23(25,26)27)3-2-10-28-22/h2-7,10,16,19-20H,8-9,11-15H2,1H3/t16-,20-/m0/s1.
What are the key properties of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]morpholine?
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]morpholine has a molecular weight of 453.94 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]morpholine is sourced from PubChem (CID 168678995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).