4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C29H38Cl2N4O2 — CID 10230784

About 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 10230784) has the molecular formula C29H38Cl2N4O2 and a molecular weight of 545.56 g/mol. Its IUPAC name is 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• PubChem CID: 10230784
• Molecular Formula: C29H38Cl2N4O2
• Molecular Weight: 545.56 g/mol
• Exact Mass: 544.24
• IUPAC Name: 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• SMILES: CC(C)(C)[C@H]1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1
• InChI: InChI=1S/C29H38Cl2N4O2/c1-29(2,3)25-19-34(16-17-35(25)26(36)18-20-12-14-33(15-13-20)28(32)37)27(21-4-8-23(30)9-5-21)22-6-10-24(31)11-7-22/h4-11,20,25,27H,12-19H2,1-3H3,(H2,32,37)/t25-/m1/s1
• InChIKey: GICOMARKHKIMRN-RUZDIDTESA-N
• XLogP: 5.82
• 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	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The IUPAC name of 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 10230784) is 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is CC(C)(C)[C@H]1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1.

What is the InChIKey of 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The InChIKey is GICOMARKHKIMRN-RUZDIDTESA-N. The full InChI is InChI=1S/C29H38Cl2N4O2/c1-29(2,3)25-19-34(16-17-35(25)26(36)18-20-12-14-33(15-13-20)28(32)37)27(21-4-8-23(30)9-5-21)22-6-10-24(31)11-7-22/h4-11,20,25,27H,12-19H2,1-3H3,(H2,32,37)/t25-/m1/s1.

What are the key properties of 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 545.56 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 10230784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).