N,4-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide

C27H26F3N5O3 — CID 134584018

IUPACN,4-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCN(c3ccccc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H26F3N5O3/c28-27(29,30)25(37)32-31-24(36)21-13-11-20(12-14-21)19-35(23-9-5-2-6-10-23)26(38)34-17-15-33(16-18-34)22-7-3-1-4-8-22/h1-14H,15-19H2,(H,31,36)(H,32,37)
InChIKeyTUZFXLUVIIFFIQ-UHFFFAOYSA-N
MW525.53 g/mol
LogP3.96
Rot. Bonds5

About N,4-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide

N,4-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide (PubChem CID 134584018) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is N,4-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN,4-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide
PubChem CID134584018
Molecular FormulaC27H26F3N5O3
Molecular Weight525.53 g/mol
Exact Mass525.20
IUPAC NameN,4-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCN(c3ccccc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H26F3N5O3/c28-27(29,30)25(37)32-31-24(36)21-13-11-20(12-14-21)19-35(23-9-5-2-6-10-23)26(38)34-17-15-33(16-18-34)22-7-3-1-4-8-22/h1-14H,15-19H2,(H,31,36)(H,32,37)
InChIKeyTUZFXLUVIIFFIQ-UHFFFAOYSA-N
XLogP3.96
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 53.96
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-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N,4-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide (CID 134584018) is N,4-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N,4-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N,4-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide is O=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCN(c3ccccc3)CC2)c2ccccc2)cc1.
What is the InChIKey of N,4-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is TUZFXLUVIIFFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c28-27(29,30)25(37)32-31-24(36)21-13-11-20(12-14-21)19-35(23-9-5-2-6-10-23)26(38)34-17-15-33(16-18-34)22-7-3-1-4-8-22/h1-14H,15-19H2,(H,31,36)(H,32,37).
What are the key properties of N,4-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide?
N,4-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 525.53 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 134584018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).