1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

C30H35ClF3N3O4 — CID 135360514

About 1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (PubChem CID 135360514) has the molecular formula C30H35ClF3N3O4 and a molecular weight of 594.07 g/mol. Its IUPAC name is 1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
• PubChem CID: 135360514
• Molecular Formula: C30H35ClF3N3O4
• Molecular Weight: 594.07 g/mol
• Exact Mass: 593.23
• IUPAC Name: 1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
• SMILES: O=C(c1ccc(N2CCC(C3CCN(C(=O)C(O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl)N1CCC(O)C1
• InChI: InChI=1S/C30H35ClF3N3O4/c31-26-18-23(6-7-25(26)27(39)37-17-12-24(38)19-37)35-13-8-20(9-14-35)21-10-15-36(16-11-21)28(40)29(41,30(32,33)34)22-4-2-1-3-5-22/h1-7,18,20-21,24,38,41H,8-17,19H2
• InChIKey: QNMWZUFHIGJYBN-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.07
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The IUPAC name of 1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (CID 135360514) is 1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.

What is the SMILES notation for 1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The canonical SMILES for 1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is O=C(c1ccc(N2CCC(C3CCN(C(=O)C(O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl)N1CCC(O)C1.

What is the InChIKey of 1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The InChIKey is QNMWZUFHIGJYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N3O4/c31-26-18-23(6-7-25(26)27(39)37-17-12-24(38)19-37)35-13-8-20(9-14-35)21-10-15-36(16-11-21)28(40)29(41,30(32,33)34)22-4-2-1-3-5-22/h1-7,18,20-21,24,38,41H,8-17,19H2.

What are the key properties of 1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one has a molecular weight of 594.07 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is sourced from PubChem (CID 135360514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).