methyl 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-3-fluoropyridine-4-carboxylate

C24H29ClFN3O3 — CID 168679069

IUPACmethyl 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-3-fluoropyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)c1F
InChIInChI=1S/C24H29ClFN3O3/c1-16-14-29(20(15-32-16)13-17-3-5-18(25)6-4-17)19-8-11-28(12-9-19)23-22(26)21(7-10-27-23)24(30)31-2/h3-7,10,16,19-20H,8-9,11-15H2,1-2H3/t16-,20-/m0/s1
InChIKeyHEHQBMFUXDGWNN-JXFKEZNVSA-N
MW461.97 g/mol
LogP3.96
Rot. Bonds5

About methyl 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-3-fluoropyridine-4-carboxylate

methyl 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-3-fluoropyridine-4-carboxylate (PubChem CID 168679069) has the molecular formula C24H29ClFN3O3 and a molecular weight of 461.97 g/mol. Its IUPAC name is methyl 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-3-fluoropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-3-fluoropyridine-4-carboxylate
PubChem CID168679069
Molecular FormulaC24H29ClFN3O3
Molecular Weight461.97 g/mol
Exact Mass461.19
IUPAC Namemethyl 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-3-fluoropyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)c1F
InChIInChI=1S/C24H29ClFN3O3/c1-16-14-29(20(15-32-16)13-17-3-5-18(25)6-4-17)19-8-11-28(12-9-19)23-22(26)21(7-10-27-23)24(30)31-2/h3-7,10,16,19-20H,8-9,11-15H2,1-2H3/t16-,20-/m0/s1
InChIKeyHEHQBMFUXDGWNN-JXFKEZNVSA-N
XLogP3.96
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-3-fluoropyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-3-fluoropyridine-4-carboxylate (CID 168679069) is methyl 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-3-fluoropyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-3-fluoropyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-3-fluoropyridine-4-carboxylate is COC(=O)c1ccnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)c1F.
What is the InChIKey of methyl 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-3-fluoropyridine-4-carboxylate?
The InChIKey is HEHQBMFUXDGWNN-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H29ClFN3O3/c1-16-14-29(20(15-32-16)13-17-3-5-18(25)6-4-17)19-8-11-28(12-9-19)23-22(26)21(7-10-27-23)24(30)31-2/h3-7,10,16,19-20H,8-9,11-15H2,1-2H3/t16-,20-/m0/s1.
What are the key properties of methyl 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-3-fluoropyridine-4-carboxylate?
methyl 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-3-fluoropyridine-4-carboxylate has a molecular weight of 461.97 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-3-fluoropyridine-4-carboxylate is sourced from PubChem (CID 168679069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).