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

C22H27ClFN3O — CID 168678961

IUPAC(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine
SMILESC[C@H]1CN(C2CCN(c3ncccc3F)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H27ClFN3O/c1-16-14-27(20(15-28-16)13-17-4-6-18(23)7-5-17)19-8-11-26(12-9-19)22-21(24)3-2-10-25-22/h2-7,10,16,19-20H,8-9,11-15H2,1H3/t16-,20-/m0/s1
InChIKeyFZHVLPHRKGHOPX-JXFKEZNVSA-N
MW403.93 g/mol
LogP4.17
Rot. Bonds4

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

(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine (PubChem CID 168678961) has the molecular formula C22H27ClFN3O and a molecular weight of 403.93 g/mol. Its IUPAC name is (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine.

Molecular Properties

Compound Name(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine
PubChem CID168678961
Molecular FormulaC22H27ClFN3O
Molecular Weight403.93 g/mol
Exact Mass403.18
IUPAC Name(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine
SMILESC[C@H]1CN(C2CCN(c3ncccc3F)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H27ClFN3O/c1-16-14-27(20(15-28-16)13-17-4-6-18(23)7-5-17)19-8-11-26(12-9-19)22-21(24)3-2-10-25-22/h2-7,10,16,19-20H,8-9,11-15H2,1H3/t16-,20-/m0/s1
InChIKeyFZHVLPHRKGHOPX-JXFKEZNVSA-N
XLogP4.17
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 54.17
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-fluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine?
The IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine (CID 168678961) is (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine.
What is the SMILES notation for (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine?
The canonical SMILES for (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine is C[C@H]1CN(C2CCN(c3ncccc3F)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine?
The InChIKey is FZHVLPHRKGHOPX-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H27ClFN3O/c1-16-14-27(20(15-28-16)13-17-4-6-18(23)7-5-17)19-8-11-26(12-9-19)22-21(24)3-2-10-25-22/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]-4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine?
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine has a molecular weight of 403.93 g/mol, XLogP of 4.17, 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-fluoro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine is sourced from PubChem (CID 168678961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).