2-(4-bromophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methylpiperazine-1-carboxamide

C22H23BrF3N5O3 — CID 134584580

IUPAC2-(4-bromophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)NCc2ccc(C(=O)NNC(=O)C(F)F)cc2F)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C22H23BrF3N5O3/c1-30-8-9-31(18(12-30)13-4-6-16(23)7-5-13)22(34)27-11-15-3-2-14(10-17(15)24)20(32)28-29-21(33)19(25)26/h2-7,10,18-19H,8-9,11-12H2,1H3,(H,27,34)(H,28,32)(H,29,33)
InChIKeyCRQQGBOKAKVIPX-UHFFFAOYSA-N
MW542.36 g/mol
LogP2.81
Rot. Bonds5

About 2-(4-bromophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methylpiperazine-1-carboxamide

2-(4-bromophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methylpiperazine-1-carboxamide (PubChem CID 134584580) has the molecular formula C22H23BrF3N5O3 and a molecular weight of 542.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methylpiperazine-1-carboxamide
PubChem CID134584580
Molecular FormulaC22H23BrF3N5O3
Molecular Weight542.36 g/mol
Exact Mass541.09
IUPAC Name2-(4-bromophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)NCc2ccc(C(=O)NNC(=O)C(F)F)cc2F)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C22H23BrF3N5O3/c1-30-8-9-31(18(12-30)13-4-6-16(23)7-5-13)22(34)27-11-15-3-2-14(10-17(15)24)20(32)28-29-21(33)19(25)26/h2-7,10,18-19H,8-9,11-12H2,1H3,(H,27,34)(H,28,32)(H,29,33)
InChIKeyCRQQGBOKAKVIPX-UHFFFAOYSA-N
XLogP2.81
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.36
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methylpiperazine-1-carboxamide (CID 134584580) is 2-(4-bromophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)NCc2ccc(C(=O)NNC(=O)C(F)F)cc2F)C(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-(4-bromophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is CRQQGBOKAKVIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF3N5O3/c1-30-8-9-31(18(12-30)13-4-6-16(23)7-5-13)22(34)27-11-15-3-2-14(10-17(15)24)20(32)28-29-21(33)19(25)26/h2-7,10,18-19H,8-9,11-12H2,1H3,(H,27,34)(H,28,32)(H,29,33).
What are the key properties of 2-(4-bromophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methylpiperazine-1-carboxamide?
2-(4-bromophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 542.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 134584580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).