ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone

C70H73F6N9O10S2 — CID 158793204

About ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone

ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 158793204) has the molecular formula C70H73F6N9O10S2 and a molecular weight of 1378.53 g/mol. Its IUPAC name is ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
• PubChem CID: 158793204
• Molecular Formula: C70H73F6N9O10S2
• Molecular Weight: 1378.53 g/mol
• Exact Mass: 1377.48
• IUPAC Name: ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
• SMILES: CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1
• InChI: InChI=1S/C26H26F3N3O4S.C25H24F3N3O4S.C19H23N3O2/c1-2-36-24(33)19-17-30-23(31-18-19)16-25(20-6-4-3-5-7-20)12-14-32(15-13-25)37(34,35)22-10-8-21(9-11-22)26(27,28)29;26-25(27,28)20-6-8-21(9-7-20)36(34,35)31-12-10-24(11-13-31,19-4-2-1-3-5-19)14-23-29-15-18(16-30-23)22(33)17-32;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/h3-11,17-18H,2,12-16H2,1H3;1-9,15-16,32H,10-14,17H2;3-7,13-14,20H,2,8-12H2,1H3
• InChIKey: ISNQEPASRPKOCV-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 254.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1378.53
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

The IUPAC name of ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (CID 158793204) is ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.

What is the SMILES notation for ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

The canonical SMILES for ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1.

What is the InChIKey of ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

The InChIKey is ISNQEPASRPKOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4S.C25H24F3N3O4S.C19H23N3O2/c1-2-36-24(33)19-17-30-23(31-18-19)16-25(20-6-4-3-5-7-20)12-14-32(15-13-25)37(34,35)22-10-8-21(9-11-22)26(27,28)29;26-25(27,28)20-6-8-21(9-7-20)36(34,35)31-12-10-24(11-13-31,19-4-2-1-3-5-19)14-23-29-15-18(16-30-23)22(33)17-32;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/h3-11,17-18H,2,12-16H2,1H3;1-9,15-16,32H,10-14,17H2;3-7,13-14,20H,2,8-12H2,1H3.

What are the key properties of ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 1378.53 g/mol, XLogP of 10.79, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 158793204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).