4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol

C52H58Cl2N6O5 — CID 162249345

IUPAC4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CCCC(O)C4)cc3Cl)c2)ccn1.CC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)O)cc3Cl)c2)ccn1.OC1CCCNC1
InChIInChI=1S/C26H28ClN3O2.C21H19ClN2O2.C5H11NO/c1-26(2,3)24-13-17(8-9-29-24)19-11-20(15-28-14-19)22-7-6-18(12-23(22)27)25(32)30-10-4-5-21(31)16-30;1-21(2,3)19-10-13(6-7-24-19)15-8-16(12-23-11-15)17-5-4-14(20(25)26)9-18(17)22;7-5-2-1-3-6-4-5/h6-9,11-15,21,31H,4-5,10,16H2,1-3H3;4-12H,1-3H3,(H,25,26);5-7H,1-4H2
InChIKeyZXTUIYXPLIJDMO-UHFFFAOYSA-N
MW917.98 g/mol
LogP10.55
Rot. Bonds6

About 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol

4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol (PubChem CID 162249345) has the molecular formula C52H58Cl2N6O5 and a molecular weight of 917.98 g/mol. Its IUPAC name is 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol.

Molecular Properties

Compound Name4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol
PubChem CID162249345
Molecular FormulaC52H58Cl2N6O5
Molecular Weight917.98 g/mol
Exact Mass916.38
IUPAC Name4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CCCC(O)C4)cc3Cl)c2)ccn1.CC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)O)cc3Cl)c2)ccn1.OC1CCCNC1
InChIInChI=1S/C26H28ClN3O2.C21H19ClN2O2.C5H11NO/c1-26(2,3)24-13-17(8-9-29-24)19-11-20(15-28-14-19)22-7-6-18(12-23(22)27)25(32)30-10-4-5-21(31)16-30;1-21(2,3)19-10-13(6-7-24-19)15-8-16(12-23-11-15)17-5-4-14(20(25)26)9-18(17)22;7-5-2-1-3-6-4-5/h6-9,11-15,21,31H,4-5,10,16H2,1-3H3;4-12H,1-3H3,(H,25,26);5-7H,1-4H2
InChIKeyZXTUIYXPLIJDMO-UHFFFAOYSA-N
XLogP10.55
TPSA161.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.98
LogP ≤ 510.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol?
The IUPAC name of 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol (CID 162249345) is 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol.
What is the SMILES notation for 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol?
The canonical SMILES for 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol is CC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CCCC(O)C4)cc3Cl)c2)ccn1.CC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)O)cc3Cl)c2)ccn1.OC1CCCNC1.
What is the InChIKey of 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol?
The InChIKey is ZXTUIYXPLIJDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2.C21H19ClN2O2.C5H11NO/c1-26(2,3)24-13-17(8-9-29-24)19-11-20(15-28-14-19)22-7-6-18(12-23(22)27)25(32)30-10-4-5-21(31)16-30;1-21(2,3)19-10-13(6-7-24-19)15-8-16(12-23-11-15)17-5-4-14(20(25)26)9-18(17)22;7-5-2-1-3-6-4-5/h6-9,11-15,21,31H,4-5,10,16H2,1-3H3;4-12H,1-3H3,(H,25,26);5-7H,1-4H2.
What are the key properties of 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol?
4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol has a molecular weight of 917.98 g/mol, XLogP of 10.55, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone;piperidin-3-ol is sourced from PubChem (CID 162249345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).