N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide

C38H41Cl2N3O5 — CID 67561311

About N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide

N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide (PubChem CID 67561311) has the molecular formula C38H41Cl2N3O5 and a molecular weight of 690.67 g/mol. Its IUPAC name is N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide
• PubChem CID: 67561311
• Molecular Formula: C38H41Cl2N3O5
• Molecular Weight: 690.67 g/mol
• Exact Mass: 689.24
• IUPAC Name: N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide
• SMILES: COc1cc(C(=O)N2CCC(CCNC(=O)C3(c4ccc5ccccc5c4)CCNCC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
• InChI: InChI=1S/C38H41Cl2N3O5/c1-46-32-21-27(22-33(47-2)34(32)48-3)35(44)43-19-15-37(24-43,28-10-11-30(39)31(40)23-28)12-18-42-36(45)38(13-16-41-17-14-38)29-9-8-25-6-4-5-7-26(25)20-29/h4-11,20-23,41H,12-19,24H2,1-3H3,(H,42,45)
• InChIKey: HKDCAMAQNUQUOB-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.67
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide?

The IUPAC name of N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide (CID 67561311) is N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide.

What is the SMILES notation for N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide?

The canonical SMILES for N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide is COc1cc(C(=O)N2CCC(CCNC(=O)C3(c4ccc5ccccc5c4)CCNCC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.

What is the InChIKey of N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide?

The InChIKey is HKDCAMAQNUQUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41Cl2N3O5/c1-46-32-21-27(22-33(47-2)34(32)48-3)35(44)43-19-15-37(24-43,28-10-11-30(39)31(40)23-28)12-18-42-36(45)38(13-16-41-17-14-38)29-9-8-25-6-4-5-7-26(25)20-29/h4-11,20-23,41H,12-19,24H2,1-3H3,(H,42,45).

What are the key properties of N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide?

N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide has a molecular weight of 690.67 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 67561311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).