1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate

C68H75N9O10S2 — CID 157365194

About 1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate

1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate (PubChem CID 157365194) has the molecular formula C68H75N9O10S2 and a molecular weight of 1242.53 g/mol. Its IUPAC name is 1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
• PubChem CID: 157365194
• Molecular Formula: C68H75N9O10S2
• Molecular Weight: 1242.53 g/mol
• Exact Mass: 1241.51
• IUPAC Name: 1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)nc1
• InChI: InChI=1S/C25H27N3O4S.C24H25N3O4S.C19H23N3O2/c1-2-32-24(29)20-18-26-23(27-19-20)17-25(21-9-5-3-6-10-21)13-15-28(16-14-25)33(30,31)22-11-7-4-8-12-22;28-18-22(29)19-16-25-23(26-17-19)15-24(20-7-3-1-4-8-20)11-13-27(14-12-24)32(30,31)21-9-5-2-6-10-21;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h3-12,18-19H,2,13-17H2,1H3;1-10,16-17,28H,11-15,18H2;3-7,13-14,20H,2,8-12H2,1H3
• InChIKey: BJCDJUJKLHUOKK-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 254.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.53
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?

The IUPAC name of 1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate (CID 157365194) is 1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate.

What is the SMILES notation for 1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?

The canonical SMILES for 1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)nc1.

What is the InChIKey of 1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?

The InChIKey is BJCDJUJKLHUOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S.C24H25N3O4S.C19H23N3O2/c1-2-32-24(29)20-18-26-23(27-19-20)17-25(21-9-5-3-6-10-21)13-15-28(16-14-25)33(30,31)22-11-7-4-8-12-22;28-18-22(29)19-16-25-23(26-17-19)15-24(20-7-3-1-4-8-20)11-13-27(14-12-24)32(30,31)21-9-5-2-6-10-21;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h3-12,18-19H,2,13-17H2,1H3;1-10,16-17,28H,11-15,18H2;3-7,13-14,20H,2,8-12H2,1H3.

What are the key properties of 1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?

1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate has a molecular weight of 1242.53 g/mol, XLogP of 8.75, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 157365194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).