[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone

C27H32Cl2N4O3 — CID 56592032

About [4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone

[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone (PubChem CID 56592032) has the molecular formula C27H32Cl2N4O3 and a molecular weight of 531.48 g/mol. Its IUPAC name is [4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone.

Molecular Properties

• Compound Name: [4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone
• PubChem CID: 56592032
• Molecular Formula: C27H32Cl2N4O3
• Molecular Weight: 531.48 g/mol
• Exact Mass: 530.19
• IUPAC Name: [4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone
• SMILES: CC1(C(=O)N2CCN(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@](C)(COc4ccc(Cl)cn4)C3)CC2)CC1
• InChI: InChI=1S/C27H32Cl2N4O3/c1-26(9-10-26)24(34)31-11-13-32(14-12-31)25(35)33-16-22(19-3-5-20(28)6-4-19)27(2,17-33)18-36-23-8-7-21(29)15-30-23/h3-8,15,22H,9-14,16-18H2,1-2H3/t22-,27-/m1/s1
• InChIKey: FGKABCDGMSEXPW-AJTFRIOCSA-N
• XLogP: 4.94
• TPSA: 65.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone?

The IUPAC name of [4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone (CID 56592032) is [4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone.

What is the SMILES notation for [4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone?

The canonical SMILES for [4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone is CC1(C(=O)N2CCN(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@](C)(COc4ccc(Cl)cn4)C3)CC2)CC1.

What is the InChIKey of [4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone?

The InChIKey is FGKABCDGMSEXPW-AJTFRIOCSA-N. The full InChI is InChI=1S/C27H32Cl2N4O3/c1-26(9-10-26)24(34)31-11-13-32(14-12-31)25(35)33-16-22(19-3-5-20(28)6-4-19)27(2,17-33)18-36-23-8-7-21(29)15-30-23/h3-8,15,22H,9-14,16-18H2,1-2H3/t22-,27-/m1/s1.

What are the key properties of [4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone?

[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone has a molecular weight of 531.48 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone is sourced from PubChem (CID 56592032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).