N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide

C25H33BrFN5O2 — CID 42709975

About N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide

N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 42709975) has the molecular formula C25H33BrFN5O2 and a molecular weight of 534.47 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
• PubChem CID: 42709975
• Molecular Formula: C25H33BrFN5O2
• Molecular Weight: 534.47 g/mol
• Exact Mass: 533.18
• IUPAC Name: N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
• SMILES: CC(C)(C)NC(=O)N(CCN1CCN(C(=O)Nc2cccc(Br)c2)CC1)Cc1ccc(F)cc1
• InChI: InChI=1S/C25H33BrFN5O2/c1-25(2,3)29-24(34)32(18-19-7-9-21(27)10-8-19)16-13-30-11-14-31(15-12-30)23(33)28-22-6-4-5-20(26)17-22/h4-10,17H,11-16,18H2,1-3H3,(H,28,33)(H,29,34)
• InChIKey: QQHISPWPBPEUAD-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.47
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide?

The IUPAC name of N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide (CID 42709975) is N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide.

What is the SMILES notation for N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide?

The canonical SMILES for N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide is CC(C)(C)NC(=O)N(CCN1CCN(C(=O)Nc2cccc(Br)c2)CC1)Cc1ccc(F)cc1.

What is the InChIKey of N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide?

The InChIKey is QQHISPWPBPEUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrFN5O2/c1-25(2,3)29-24(34)32(18-19-7-9-21(27)10-8-19)16-13-30-11-14-31(15-12-30)23(33)28-22-6-4-5-20(26)17-22/h4-10,17H,11-16,18H2,1-3H3,(H,28,33)(H,29,34).

What are the key properties of N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide?

N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 534.47 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 42709975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).