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

C22H26ClF2N3O — CID 168678973

IUPAC(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine
SMILESC[C@H]1CN(C2CCN(c3ncc(F)cc3F)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H26ClF2N3O/c1-15-13-28(20(14-29-15)10-16-2-4-17(23)5-3-16)19-6-8-27(9-7-19)22-21(25)11-18(24)12-26-22/h2-5,11-12,15,19-20H,6-10,13-14H2,1H3/t15-,20-/m0/s1
InChIKeyKNRRRKKNECWOIZ-YWZLYKJASA-N
MW421.92 g/mol
LogP4.31
Rot. Bonds4

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

(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine (PubChem CID 168678973) has the molecular formula C22H26ClF2N3O and a molecular weight of 421.92 g/mol. Its IUPAC name is (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine.

Molecular Properties

Compound Name(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine
PubChem CID168678973
Molecular FormulaC22H26ClF2N3O
Molecular Weight421.92 g/mol
Exact Mass421.17
IUPAC Name(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine
SMILESC[C@H]1CN(C2CCN(c3ncc(F)cc3F)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H26ClF2N3O/c1-15-13-28(20(14-29-15)10-16-2-4-17(23)5-3-16)19-6-8-27(9-7-19)22-21(25)11-18(24)12-26-22/h2-5,11-12,15,19-20H,6-10,13-14H2,1H3/t15-,20-/m0/s1
InChIKeyKNRRRKKNECWOIZ-YWZLYKJASA-N
XLogP4.31
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 54.31
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]-4-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine?
The IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine (CID 168678973) is (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine.
What is the SMILES notation for (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine?
The canonical SMILES for (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine is C[C@H]1CN(C2CCN(c3ncc(F)cc3F)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine?
The InChIKey is KNRRRKKNECWOIZ-YWZLYKJASA-N. The full InChI is InChI=1S/C22H26ClF2N3O/c1-15-13-28(20(14-29-15)10-16-2-4-17(23)5-3-16)19-6-8-27(9-7-19)22-21(25)11-18(24)12-26-22/h2-5,11-12,15,19-20H,6-10,13-14H2,1H3/t15-,20-/m0/s1.
What are the key properties of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine?
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine has a molecular weight of 421.92 g/mol, XLogP of 4.31, 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]-4-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine is sourced from PubChem (CID 168678973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).