1-[(4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)butan-1-one

C28H28F7N3O2 — CID 163577951

About 1-[(4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)butan-1-one

1-[(4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 163577951) has the molecular formula C28H28F7N3O2 and a molecular weight of 571.54 g/mol. Its IUPAC name is 1-[(4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)butan-1-one
• PubChem CID: 163577951
• Molecular Formula: C28H28F7N3O2
• Molecular Weight: 571.54 g/mol
• Exact Mass: 571.21
• IUPAC Name: 1-[(4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)butan-1-one
• SMILES: CC(CC(=O)N1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccc(F)cc2)C1C)c1cn[nH]c1
• InChI: InChI=1S/C28H28F7N3O2/c1-15(20-12-36-37-13-20)8-25(39)38-14-24(26(16(38)2)18-4-6-23(29)7-5-18)40-17(3)19-9-21(27(30,31)32)11-22(10-19)28(33,34)35/h4-7,9-13,15-17,24,26H,8,14H2,1-3H3,(H,36,37)/t15?,16?,17-,24+,26?/m1/s1
• InChIKey: GFDBISBHTSEAIY-XAPRYWAESA-N
• XLogP: 7.24
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.54
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)butan-1-one?

The IUPAC name of 1-[(4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)butan-1-one (CID 163577951) is 1-[(4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)butan-1-one.

What is the SMILES notation for 1-[(4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)butan-1-one?

The canonical SMILES for 1-[(4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)butan-1-one is CC(CC(=O)N1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccc(F)cc2)C1C)c1cn[nH]c1.

What is the InChIKey of 1-[(4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)butan-1-one?

The InChIKey is GFDBISBHTSEAIY-XAPRYWAESA-N. The full InChI is InChI=1S/C28H28F7N3O2/c1-15(20-12-36-37-13-20)8-25(39)38-14-24(26(16(38)2)18-4-6-23(29)7-5-18)40-17(3)19-9-21(27(30,31)32)11-22(10-19)28(33,34)35/h4-7,9-13,15-17,24,26H,8,14H2,1-3H3,(H,36,37)/t15?,16?,17-,24+,26?/m1/s1.

What are the key properties of 1-[(4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)butan-1-one?

1-[(4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 571.54 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 163577951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).