4-[2-[(2S)-2-tert-butyl-4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C29H38Cl2N4O2 — CID 10280648

About 4-[2-[(2S)-2-tert-butyl-4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

4-[2-[(2S)-2-tert-butyl-4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 10280648) has the molecular formula C29H38Cl2N4O2 and a molecular weight of 545.56 g/mol. Its IUPAC name is 4-[2-[(2S)-2-tert-butyl-4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(2S)-2-tert-butyl-4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• PubChem CID: 10280648
• Molecular Formula: C29H38Cl2N4O2
• Molecular Weight: 545.56 g/mol
• Exact Mass: 544.24
• IUPAC Name: 4-[2-[(2S)-2-tert-butyl-4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• SMILES: CC(C)(C)[C@H]1CN(Cc2ccccc2-c2ccc(Cl)c(Cl)c2)CCN1C(=O)CC1CCN(C(N)=O)CC1
• InChI: InChI=1S/C29H38Cl2N4O2/c1-29(2,3)26-19-33(14-15-35(26)27(36)16-20-10-12-34(13-11-20)28(32)37)18-22-6-4-5-7-23(22)21-8-9-24(30)25(31)17-21/h4-9,17,20,26H,10-16,18-19H2,1-3H3,(H2,32,37)/t26-/m1/s1
• InChIKey: NKYDETSMTRQMCU-AREMUKBSSA-N
• XLogP: 5.90
• TPSA: 69.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-tert-butyl-4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The IUPAC name of 4-[2-[(2S)-2-tert-butyl-4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 10280648) is 4-[2-[(2S)-2-tert-butyl-4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[2-[(2S)-2-tert-butyl-4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[2-[(2S)-2-tert-butyl-4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is CC(C)(C)[C@H]1CN(Cc2ccccc2-c2ccc(Cl)c(Cl)c2)CCN1C(=O)CC1CCN(C(N)=O)CC1.

What is the InChIKey of 4-[2-[(2S)-2-tert-butyl-4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The InChIKey is NKYDETSMTRQMCU-AREMUKBSSA-N. The full InChI is InChI=1S/C29H38Cl2N4O2/c1-29(2,3)26-19-33(14-15-35(26)27(36)16-20-10-12-34(13-11-20)28(32)37)18-22-6-4-5-7-23(22)21-8-9-24(30)25(31)17-21/h4-9,17,20,26H,10-16,18-19H2,1-3H3,(H2,32,37)/t26-/m1/s1.

What are the key properties of 4-[2-[(2S)-2-tert-butyl-4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

4-[2-[(2S)-2-tert-butyl-4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 545.56 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-2-tert-butyl-4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 10280648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).