2-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-methylbenzoic acid

C29H27F3N6O4S — CID 130364082

About 2-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-methylbenzoic acid

2-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-methylbenzoic acid (PubChem CID 130364082) has the molecular formula C29H27F3N6O4S and a molecular weight of 612.63 g/mol. Its IUPAC name is 2-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-methylbenzoic acid
• PubChem CID: 130364082
• Molecular Formula: C29H27F3N6O4S
• Molecular Weight: 612.63 g/mol
• Exact Mass: 612.18
• IUPAC Name: 2-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)c(-c2cc(CNCC3CCN(c4nccc(C=C5SC(=O)NC5=O)n4)CC3)cc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C29H27F3N6O4S/c1-16-2-3-20(26(40)41)21(10-16)22-11-18(12-24(36-22)29(30,31)32)15-33-14-17-5-8-38(9-6-17)27-34-7-4-19(35-27)13-23-25(39)37-28(42)43-23/h2-4,7,10-13,17,33H,5-6,8-9,14-15H2,1H3,(H,40,41)(H,37,39,42)
• InChIKey: WBFGPQXRPHKZJY-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 137.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.63
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-methylbenzoic acid?

The IUPAC name of 2-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-methylbenzoic acid (CID 130364082) is 2-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-methylbenzoic acid.

What is the SMILES notation for 2-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-methylbenzoic acid?

The canonical SMILES for 2-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(-c2cc(CNCC3CCN(c4nccc(C=C5SC(=O)NC5=O)n4)CC3)cc(C(F)(F)F)n2)c1.

What is the InChIKey of 2-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-methylbenzoic acid?

The InChIKey is WBFGPQXRPHKZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O4S/c1-16-2-3-20(26(40)41)21(10-16)22-11-18(12-24(36-22)29(30,31)32)15-33-14-17-5-8-38(9-6-17)27-34-7-4-19(35-27)13-23-25(39)37-28(42)43-23/h2-4,7,10-13,17,33H,5-6,8-9,14-15H2,1H3,(H,40,41)(H,37,39,42).

What are the key properties of 2-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-methylbenzoic acid?

2-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-methylbenzoic acid has a molecular weight of 612.63 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-methylbenzoic acid is sourced from PubChem (CID 130364082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).