(3R)-3-[[2,6-dichloro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid

C29H32Cl2F3N3O5 — CID 66671548

About (3R)-3-[[2,6-dichloro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid

(3R)-3-[[2,6-dichloro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 66671548) has the molecular formula C29H32Cl2F3N3O5 and a molecular weight of 630.49 g/mol. Its IUPAC name is (3R)-3-[[2,6-dichloro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2,6-dichloro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 66671548
• Molecular Formula: C29H32Cl2F3N3O5
• Molecular Weight: 630.49 g/mol
• Exact Mass: 629.17
• IUPAC Name: (3R)-3-[[2,6-dichloro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCNCC4)C3=O)c(Cl)c2)cc1)N1CCOCC1
• InChI: InChI=1S/C27H31Cl2N3O3.C2HF3O2/c28-24-16-21(18-1-3-19(4-2-18)26(33)31-11-13-35-14-12-31)17-25(29)23(24)15-20-7-10-32(27(20)34)22-5-8-30-9-6-22;3-2(4,5)1(6)7/h1-4,16-17,20,22,30H,5-15H2;(H,6,7)/t20-;/m0./s1
• InChIKey: XCXLDJLFURNNQY-BDQAORGHSA-N
• XLogP: 4.91
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.49
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2,6-dichloro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (3R)-3-[[2,6-dichloro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 66671548) is (3R)-3-[[2,6-dichloro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3R)-3-[[2,6-dichloro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3R)-3-[[2,6-dichloro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCNCC4)C3=O)c(Cl)c2)cc1)N1CCOCC1.

What is the InChIKey of (3R)-3-[[2,6-dichloro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is XCXLDJLFURNNQY-BDQAORGHSA-N. The full InChI is InChI=1S/C27H31Cl2N3O3.C2HF3O2/c28-24-16-21(18-1-3-19(4-2-18)26(33)31-11-13-35-14-12-31)17-25(29)23(24)15-20-7-10-32(27(20)34)22-5-8-30-9-6-22;3-2(4,5)1(6)7/h1-4,16-17,20,22,30H,5-15H2;(H,6,7)/t20-;/m0./s1.

What are the key properties of (3R)-3-[[2,6-dichloro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?

(3R)-3-[[2,6-dichloro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 630.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2,6-dichloro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66671548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).