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

C31H37ClF3N3O3 — CID 129145827

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

(2R)-1-[4-[1-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (PubChem CID 129145827) has the molecular formula C31H37ClF3N3O3 and a molecular weight of 592.10 g/mol. Its IUPAC name is (2R)-1-[4-[1-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[4-[1-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
• PubChem CID: 129145827
• Molecular Formula: C31H37ClF3N3O3
• Molecular Weight: 592.10 g/mol
• Exact Mass: 591.25
• IUPAC Name: (2R)-1-[4-[1-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
• SMILES: CC1CCCN1C(=O)c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
• InChI: InChI=1S/C31H37ClF3N3O3/c1-21-6-5-15-38(21)28(39)26-10-9-25(20-27(26)32)36-16-11-22(12-17-36)23-13-18-37(19-14-23)29(40)30(41,31(33,34)35)24-7-3-2-4-8-24/h2-4,7-10,20-23,41H,5-6,11-19H2,1H3/t21?,30-/m1/s1
• InChIKey: MYSXCNKJIUZMLD-OOWVFKJZSA-N
• XLogP: 5.87
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.10
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-[1-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (CID 129145827) is (2R)-1-[4-[1-[3-chloro-4-(2-methylpyrrolidine-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 (2R)-1-[4-[1-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The canonical SMILES for (2R)-1-[4-[1-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is CC1CCCN1C(=O)c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl.

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

The InChIKey is MYSXCNKJIUZMLD-OOWVFKJZSA-N. The full InChI is InChI=1S/C31H37ClF3N3O3/c1-21-6-5-15-38(21)28(39)26-10-9-25(20-27(26)32)36-16-11-22(12-17-36)23-13-18-37(19-14-23)29(40)30(41,31(33,34)35)24-7-3-2-4-8-24/h2-4,7-10,20-23,41H,5-6,11-19H2,1H3/t21?,30-/m1/s1.

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

(2R)-1-[4-[1-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one has a molecular weight of 592.10 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[1-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is sourced from PubChem (CID 129145827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).