ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate

C29H32F3N3O3 — CID 153151133

About ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate

ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate (PubChem CID 153151133) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate
• PubChem CID: 153151133
• Molecular Formula: C29H32F3N3O3
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate
• SMILES: CCOC(=O)C1CN(Cc2ccc(-c3ccc(C(C)(O)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
• InChI: InChI=1S/C29H32F3N3O3/c1-3-38-27(36)26-20-34(16-17-35(26)19-22-12-14-33-15-13-22)18-21-4-6-23(7-5-21)24-8-10-25(11-9-24)28(2,37)29(30,31)32/h4-15,26,37H,3,16-20H2,1-2H3
• InChIKey: WAMQQMXNQCLBSX-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate?

The IUPAC name of ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate (CID 153151133) is ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate.

What is the SMILES notation for ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate?

The canonical SMILES for ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate is CCOC(=O)C1CN(Cc2ccc(-c3ccc(C(C)(O)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.

What is the InChIKey of ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate?

The InChIKey is WAMQQMXNQCLBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-3-38-27(36)26-20-34(16-17-35(26)19-22-12-14-33-15-13-22)18-21-4-6-23(7-5-21)24-8-10-25(11-9-24)28(2,37)29(30,31)32/h4-15,26,37H,3,16-20H2,1-2H3.

What are the key properties of ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate?

ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate has a molecular weight of 527.59 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxylate is sourced from PubChem (CID 153151133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).