2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate

C48H45Cl3F2N4O6 — CID 159163194

IUPAC2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1.COC(=O)C1CCNCC1.Fc1ccc(Oc2ccc(-c3cc(Cl)cc(Cl)n3)cc2)cc1
InChIInChI=1S/C24H22ClFN2O3.C17H10Cl2FNO.C7H13NO2/c1-30-24(29)17-10-12-28(13-11-17)23-15-18(25)14-22(27-23)16-2-6-20(7-3-16)31-21-8-4-19(26)5-9-21;18-12-9-16(21-17(19)10-12)11-1-5-14(6-2-11)22-15-7-3-13(20)4-8-15;1-10-7(9)6-2-4-8-5-3-6/h2-9,14-15,17H,10-13H2,1H3;1-10H;6,8H,2-5H2,1H3
InChIKeyKKTFZPXRYFEBLR-UHFFFAOYSA-N
MW918.27 g/mol
LogP11.87
Rot. Bonds9

About 2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate

2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate (PubChem CID 159163194) has the molecular formula C48H45Cl3F2N4O6 and a molecular weight of 918.27 g/mol. Its IUPAC name is 2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate.

Molecular Properties

Compound Name2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate
PubChem CID159163194
Molecular FormulaC48H45Cl3F2N4O6
Molecular Weight918.27 g/mol
Exact Mass916.24
IUPAC Name2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1.COC(=O)C1CCNCC1.Fc1ccc(Oc2ccc(-c3cc(Cl)cc(Cl)n3)cc2)cc1
InChIInChI=1S/C24H22ClFN2O3.C17H10Cl2FNO.C7H13NO2/c1-30-24(29)17-10-12-28(13-11-17)23-15-18(25)14-22(27-23)16-2-6-20(7-3-16)31-21-8-4-19(26)5-9-21;18-12-9-16(21-17(19)10-12)11-1-5-14(6-2-11)22-15-7-3-13(20)4-8-15;1-10-7(9)6-2-4-8-5-3-6/h2-9,14-15,17H,10-13H2,1H3;1-10H;6,8H,2-5H2,1H3
InChIKeyKKTFZPXRYFEBLR-UHFFFAOYSA-N
XLogP11.87
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.27
LogP ≤ 511.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate with MolForge

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Related Compounds

US11773078, Example 383
CID 146241166
US9656959, Example 53
CID 57405385
(S)-methyl 2-((4-chloro-6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)amino)propanoate
CID 67981727
Methyl 2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate
CID 67981728
Methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 68069430
Ethyl 1-[6-[3,5-difluoro-2-[(4-methyl-6-piperidin-4-yl-3-pyridinyl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 118960825
Tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-6-methyl-2-pyridinyl]piperidine-1-carboxylate
CID 118960828
Ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 118960848
Ethyl 1-[6-[3,5-difluoro-2-[(2-methyl-6-piperidin-4-yl-3-pyridinyl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 118960873
Ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 118960877
Ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 118960880
1-[6-[3,5-Difluoro-2-[[2-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-3-yl]methoxy]phenyl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 118960898

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate?
The IUPAC name of 2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate (CID 159163194) is 2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate.
What is the SMILES notation for 2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate?
The canonical SMILES for 2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1.COC(=O)C1CCNCC1.Fc1ccc(Oc2ccc(-c3cc(Cl)cc(Cl)n3)cc2)cc1.
What is the InChIKey of 2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate?
The InChIKey is KKTFZPXRYFEBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O3.C17H10Cl2FNO.C7H13NO2/c1-30-24(29)17-10-12-28(13-11-17)23-15-18(25)14-22(27-23)16-2-6-20(7-3-16)31-21-8-4-19(26)5-9-21;18-12-9-16(21-17(19)10-12)11-1-5-14(6-2-11)22-15-7-3-13(20)4-8-15;1-10-7(9)6-2-4-8-5-3-6/h2-9,14-15,17H,10-13H2,1H3;1-10H;6,8H,2-5H2,1H3.
What are the key properties of 2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate?
2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate has a molecular weight of 918.27 g/mol, XLogP of 11.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate is sourced from PubChem (CID 159163194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).