(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone

C23H22ClF3N6O2 — CID 11526287

About (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone (PubChem CID 11526287) has the molecular formula C23H22ClF3N6O2 and a molecular weight of 506.92 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
• PubChem CID: 11526287
• Molecular Formula: C23H22ClF3N6O2
• Molecular Weight: 506.92 g/mol
• Exact Mass: 506.14
• IUPAC Name: (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
• SMILES: O=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3nc(C(F)(F)F)nc4cnccc34)C[C@H]2O)CC1
• InChI: InChI=1S/C23H22ClF3N6O2/c24-15-3-1-14(2-4-15)21(35)32-9-7-31(8-10-32)18-12-33(13-19(18)34)20-16-5-6-28-11-17(16)29-22(30-20)23(25,26)27/h1-6,11,18-19,34H,7-10,12-13H2/t18-,19-/m1/s1
• InChIKey: IMTWSXVZNLJCRG-RTBURBONSA-N
• XLogP: 2.70
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.92
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?

The IUPAC name of (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone (CID 11526287) is (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?

The canonical SMILES for (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3nc(C(F)(F)F)nc4cnccc34)C[C@H]2O)CC1.

What is the InChIKey of (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?

The InChIKey is IMTWSXVZNLJCRG-RTBURBONSA-N. The full InChI is InChI=1S/C23H22ClF3N6O2/c24-15-3-1-14(2-4-15)21(35)32-9-7-31(8-10-32)18-12-33(13-19(18)34)20-16-5-6-28-11-17(16)29-22(30-20)23(25,26)27/h1-6,11,18-19,34H,7-10,12-13H2/t18-,19-/m1/s1.

What are the key properties of (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?

(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 506.92 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 11526287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).