N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide

C31H42Cl2N4O3 — CID 58221992

About N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide

N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide (PubChem CID 58221992) has the molecular formula C31H42Cl2N4O3 and a molecular weight of 589.61 g/mol. Its IUPAC name is N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide
• PubChem CID: 58221992
• Molecular Formula: C31H42Cl2N4O3
• Molecular Weight: 589.61 g/mol
• Exact Mass: 588.26
• IUPAC Name: N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(C2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)N3CCCC3)CC2)c(OC[C@@H](C)N(C)C)c1
• InChI: InChI=1S/C31H42Cl2N4O3/c1-21-7-10-26(29(17-21)40-20-22(2)35(3)4)23-11-15-36(16-12-23)30(38)28(34-31(39)37-13-5-6-14-37)18-24-8-9-25(32)19-27(24)33/h7-10,17,19,22-23,28H,5-6,11-16,18,20H2,1-4H3,(H,34,39)/t22-,28-/m1/s1
• InChIKey: KANQXWOBYMISJK-SKCUWOTOSA-N
• XLogP: 5.75
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide (CID 58221992) is N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide is Cc1ccc(C2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)N3CCCC3)CC2)c(OC[C@@H](C)N(C)C)c1.

What is the InChIKey of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide?

The InChIKey is KANQXWOBYMISJK-SKCUWOTOSA-N. The full InChI is InChI=1S/C31H42Cl2N4O3/c1-21-7-10-26(29(17-21)40-20-22(2)35(3)4)23-11-15-36(16-12-23)30(38)28(34-31(39)37-13-5-6-14-37)18-24-8-9-25(32)19-27(24)33/h7-10,17,19,22-23,28H,5-6,11-16,18,20H2,1-4H3,(H,34,39)/t22-,28-/m1/s1.

What are the key properties of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide?

N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 589.61 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 58221992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).