2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetic acid

C28H30F3N3O3 — CID 159591945

About 2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetic acid

2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetic acid (PubChem CID 159591945) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is 2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetic acid
• PubChem CID: 159591945
• Molecular Formula: C28H30F3N3O3
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.22
• IUPAC Name: 2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetic acid
• SMILES: CC(O)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)C[C@H]3CC(=O)O)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C28H30F3N3O3/c1-27(37,28(29,30)31)24-8-6-23(7-9-24)22-4-2-20(3-5-22)18-34-15-14-33(19-25(34)16-26(35)36)17-21-10-12-32-13-11-21/h2-13,25,37H,14-19H2,1H3,(H,35,36)/t25-,27?/m1/s1
• InChIKey: MKIWTFFJLLGGQD-CSMDKSQMSA-N
• XLogP: 4.68
• TPSA: 76.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetic acid?

The IUPAC name of 2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetic acid (CID 159591945) is 2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetic acid is CC(O)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)C[C@H]3CC(=O)O)cc2)cc1)C(F)(F)F.

What is the InChIKey of 2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetic acid?

The InChIKey is MKIWTFFJLLGGQD-CSMDKSQMSA-N. The full InChI is InChI=1S/C28H30F3N3O3/c1-27(37,28(29,30)31)24-8-6-23(7-9-24)22-4-2-20(3-5-22)18-34-15-14-33(19-25(34)16-26(35)36)17-21-10-12-32-13-11-21/h2-13,25,37H,14-19H2,1H3,(H,35,36)/t25-,27?/m1/s1.

What are the key properties of 2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetic acid?

2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetic acid has a molecular weight of 513.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 159591945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).