2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;4,4-difluoropiperidine;4,4-difluoropiperidine-1-carbonyl chloride

C63H76ClF6N11O4S2 — CID 169428745

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;4,4-difluoropiperidine;4,4-difluoropiperidine-1-carbonyl chloride

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;4,4-difluoropiperidine;4,4-difluoropiperidine-1-carbonyl chloride (PubChem CID 169428745) has the molecular formula C63H76ClF6N11O4S2 and a molecular weight of 1264.95 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;4,4-difluoropiperidine;4,4-difluoropiperidine-1-carbonyl chloride.

Molecular Properties

• Compound Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;4,4-difluoropiperidine;4,4-difluoropiperidine-1-carbonyl chloride
• PubChem CID: 169428745
• Molecular Formula: C63H76ClF6N11O4S2
• Molecular Weight: 1264.95 g/mol
• Exact Mass: 1263.51
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;4,4-difluoropiperidine;4,4-difluoropiperidine-1-carbonyl chloride
• SMILES: CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCC(F)(F)CC2)CC1.CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCNCC1.FC1(F)CCNCC1.O=C(Cl)N1CCC(F)(F)CC1
• InChI: InChI=1S/C29H33F2N5O2S.C23H26N4OS.C6H8ClF2NO.C5H9F2N/c1-28(6-10-35(11-7-28)27(38)36-12-8-29(30,31)9-13-36)17-26-33-18-22(19-34-26)24(37)16-21-15-20(4-5-23(21)32)25-3-2-14-39-25;1-23(6-8-25-9-7-23)13-22-26-14-18(15-27-22)20(28)12-17-11-16(4-5-19(17)24)21-3-2-10-29-21;7-5(11)10-3-1-6(8,9)2-4-10;6-5(7)1-3-8-4-2-5/h2-5,14-15,18-19H,6-13,16-17,32H2,1H3;2-5,10-11,14-15,25H,6-9,12-13,24H2,1H3;1-4H2;8H,1-4H2
• InChIKey: QFGGTAXFKFMWEX-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 205.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.95
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;4,4-difluoropiperidine;4,4-difluoropiperidine-1-carbonyl chloride?

The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;4,4-difluoropiperidine;4,4-difluoropiperidine-1-carbonyl chloride (CID 169428745) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;4,4-difluoropiperidine;4,4-difluoropiperidine-1-carbonyl chloride.

What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;4,4-difluoropiperidine;4,4-difluoropiperidine-1-carbonyl chloride?

The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;4,4-difluoropiperidine;4,4-difluoropiperidine-1-carbonyl chloride is CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCC(F)(F)CC2)CC1.CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCNCC1.FC1(F)CCNCC1.O=C(Cl)N1CCC(F)(F)CC1.

What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;4,4-difluoropiperidine;4,4-difluoropiperidine-1-carbonyl chloride?

The InChIKey is QFGGTAXFKFMWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O2S.C23H26N4OS.C6H8ClF2NO.C5H9F2N/c1-28(6-10-35(11-7-28)27(38)36-12-8-29(30,31)9-13-36)17-26-33-18-22(19-34-26)24(37)16-21-15-20(4-5-23(21)32)25-3-2-14-39-25;1-23(6-8-25-9-7-23)13-22-26-14-18(15-27-22)20(28)12-17-11-16(4-5-19(17)24)21-3-2-10-29-21;7-5(11)10-3-1-6(8,9)2-4-10;6-5(7)1-3-8-4-2-5/h2-5,14-15,18-19H,6-13,16-17,32H2,1H3;2-5,10-11,14-15,25H,6-9,12-13,24H2,1H3;1-4H2;8H,1-4H2.

What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;4,4-difluoropiperidine;4,4-difluoropiperidine-1-carbonyl chloride?

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;4,4-difluoropiperidine;4,4-difluoropiperidine-1-carbonyl chloride has a molecular weight of 1264.95 g/mol, XLogP of 12.93, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;4,4-difluoropiperidine;4,4-difluoropiperidine-1-carbonyl chloride is sourced from PubChem (CID 169428745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).