1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate

C47H42Cl2F2N4O6 — CID 158413660

IUPAC1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1.O=C(O)C1CCN(c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1
InChIInChI=1S/C24H22ClFN2O3.C23H20ClFN2O3/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;24-17-13-21(26-22(14-17)27-11-9-16(10-12-27)23(28)29)15-1-5-19(6-2-15)30-20-7-3-18(25)4-8-20/h2-9,14-15,17H,10-13H2,1H3;1-8,13-14,16H,9-12H2,(H,28,29)
InChIKeyGZPQHRHSNBANAJ-UHFFFAOYSA-N
MW867.78 g/mol
LogP11.36
Rot. Bonds10

About 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate

1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 158413660) has the molecular formula C47H42Cl2F2N4O6 and a molecular weight of 867.78 g/mol. Its IUPAC name is 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID158413660
Molecular FormulaC47H42Cl2F2N4O6
Molecular Weight867.78 g/mol
Exact Mass866.24
IUPAC Name1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1.O=C(O)C1CCN(c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1
InChIInChI=1S/C24H22ClFN2O3.C23H20ClFN2O3/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;24-17-13-21(26-22(14-17)27-11-9-16(10-12-27)23(28)29)15-1-5-19(6-2-15)30-20-7-3-18(25)4-8-20/h2-9,14-15,17H,10-13H2,1H3;1-8,13-14,16H,9-12H2,(H,28,29)
InChIKeyGZPQHRHSNBANAJ-UHFFFAOYSA-N
XLogP11.36
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.78
LogP ≤ 511.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

US11773078, Example 151
CID 146241115
US11773078, Example 383
CID 146241166
US11773078, Example 377
CID 146241578
US9656959, Example 53
CID 57405385
US11773078, Example 149
CID 146240933
Methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 68069430
1-[6-[5-Fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 68869656
1-[6-[3,5-Difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 68869936
1-[6-[5-Chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 68870155
1-[6-[2-[[4-[4-Chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 68870568
1-[6-[5-Chloro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 68871124
1-[6-[2-[[4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methylphenyl]methoxy]-5-methylphenyl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 68871127

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate (CID 158413660) is 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1.O=C(O)C1CCN(c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1.
What is the InChIKey of 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is GZPQHRHSNBANAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O3.C23H20ClFN2O3/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;24-17-13-21(26-22(14-17)27-11-9-16(10-12-27)23(28)29)15-1-5-19(6-2-15)30-20-7-3-18(25)4-8-20/h2-9,14-15,17H,10-13H2,1H3;1-8,13-14,16H,9-12H2,(H,28,29).
What are the key properties of 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate?
1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 867.78 g/mol, XLogP of 11.36, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 158413660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).