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

C22H24F3N5O3 — CID 134584105

IUPACN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)N(Cc2ccc(C(=O)NNC(=O)C(F)F)cc2F)c2ccccc2)CC1
InChIInChI=1S/C22H24F3N5O3/c1-28-9-11-29(12-10-28)22(33)30(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)23)20(31)26-27-21(32)19(24)25/h2-8,13,19H,9-12,14H2,1H3,(H,26,31)(H,27,32)
InChIKeyGFUZKPMYOVLPPK-UHFFFAOYSA-N
MW463.46 g/mol
LogP2.23
Rot. Bonds5

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

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide (PubChem CID 134584105) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide
PubChem CID134584105
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC NameN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)N(Cc2ccc(C(=O)NNC(=O)C(F)F)cc2F)c2ccccc2)CC1
InChIInChI=1S/C22H24F3N5O3/c1-28-9-11-29(12-10-28)22(33)30(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)23)20(31)26-27-21(32)19(24)25/h2-8,13,19H,9-12,14H2,1H3,(H,26,31)(H,27,32)
InChIKeyGFUZKPMYOVLPPK-UHFFFAOYSA-N
XLogP2.23
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
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 N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide (CID 134584105) is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide is CN1CCN(C(=O)N(Cc2ccc(C(=O)NNC(=O)C(F)F)cc2F)c2ccccc2)CC1.
What is the InChIKey of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide?
The InChIKey is GFUZKPMYOVLPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3/c1-28-9-11-29(12-10-28)22(33)30(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)23)20(31)26-27-21(32)19(24)25/h2-8,13,19H,9-12,14H2,1H3,(H,26,31)(H,27,32).
What are the key properties of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide?
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide has a molecular weight of 463.46 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 134584105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).