1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;4-phenylpiperidine-4-carboxylic acid

C56H51ClF4N10O6 — CID 158262520

About 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;4-phenylpiperidine-4-carboxylic acid

1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;4-phenylpiperidine-4-carboxylic acid (PubChem CID 158262520) has the molecular formula C56H51ClF4N10O6 and a molecular weight of 1071.53 g/mol. Its IUPAC name is 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;4-phenylpiperidine-4-carboxylic acid
• PubChem CID: 158262520
• Molecular Formula: C56H51ClF4N10O6
• Molecular Weight: 1071.53 g/mol
• Exact Mass: 1070.36
• IUPAC Name: 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;4-phenylpiperidine-4-carboxylic acid
• SMILES: CC(=O)c1cc(-c2ncc(F)c(Cl)n2)nn1Cc1ccccc1F.CC(=O)c1cc(-c2ncc(F)c(N3CCC(C(=O)O)(c4ccccc4)CC3)n2)nn1Cc1ccccc1F.O=C(O)C1(c2ccccc2)CCNCC1
• InChI: InChI=1S/C28H25F2N5O3.C16H11ClF2N4O.C12H15NO2/c1-18(36)24-15-23(33-35(24)17-19-7-5-6-10-21(19)29)25-31-16-22(30)26(32-25)34-13-11-28(12-14-34,27(37)38)20-8-3-2-4-9-20;1-9(24)14-6-13(16-20-7-12(19)15(17)21-16)22-23(14)8-10-4-2-3-5-11(10)18;14-11(15)12(6-8-13-9-7-12)10-4-2-1-3-5-10/h2-10,15-16H,11-14,17H2,1H3,(H,37,38);2-7H,8H2,1H3;1-5,13H,6-9H2,(H,14,15)
• InChIKey: GIASSJWZQAJFFX-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 211.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.53
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;4-phenylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;4-phenylpiperidine-4-carboxylic acid (CID 158262520) is 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;4-phenylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;4-phenylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;4-phenylpiperidine-4-carboxylic acid is CC(=O)c1cc(-c2ncc(F)c(Cl)n2)nn1Cc1ccccc1F.CC(=O)c1cc(-c2ncc(F)c(N3CCC(C(=O)O)(c4ccccc4)CC3)n2)nn1Cc1ccccc1F.O=C(O)C1(c2ccccc2)CCNCC1.

What is the InChIKey of 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;4-phenylpiperidine-4-carboxylic acid?

The InChIKey is GIASSJWZQAJFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O3.C16H11ClF2N4O.C12H15NO2/c1-18(36)24-15-23(33-35(24)17-19-7-5-6-10-21(19)29)25-31-16-22(30)26(32-25)34-13-11-28(12-14-34,27(37)38)20-8-3-2-4-9-20;1-9(24)14-6-13(16-20-7-12(19)15(17)21-16)22-23(14)8-10-4-2-3-5-11(10)18;14-11(15)12(6-8-13-9-7-12)10-4-2-1-3-5-10/h2-10,15-16H,11-14,17H2,1H3,(H,37,38);2-7H,8H2,1H3;1-5,13H,6-9H2,(H,14,15).

What are the key properties of 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;4-phenylpiperidine-4-carboxylic acid?

1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;4-phenylpiperidine-4-carboxylic acid has a molecular weight of 1071.53 g/mol, XLogP of 9.41, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 158262520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).