N-[[4-(2-aminoacetyl)phenyl]methyl]-4-benzyl-N-phenylpiperazine-1-carboxamide;4-benzyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide

C56H59F3N8O5 — CID 158104635

IUPACN-[[4-(2-aminoacetyl)phenyl]methyl]-4-benzyl-N-phenylpiperazine-1-carboxamide;4-benzyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide
SMILESNCC(=O)c1ccc(CN(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)cc1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H29F3N4O3.C27H30N4O2/c30-29(31,32)27(38)33-19-26(37)24-13-11-23(12-14-24)21-36(25-9-5-2-6-10-25)28(39)35-17-15-34(16-18-35)20-22-7-3-1-4-8-22;28-19-26(32)24-13-11-23(12-14-24)21-31(25-9-5-2-6-10-25)27(33)30-17-15-29(16-18-30)20-22-7-3-1-4-8-22/h1-14H,15-21H2,(H,33,38);1-14H,15-21,28H2
InChIKeyFPRNLXXMIYZIRT-UHFFFAOYSA-N
MW981.13 g/mol
LogP8.26
Rot. Bonds15

About N-[[4-(2-aminoacetyl)phenyl]methyl]-4-benzyl-N-phenylpiperazine-1-carboxamide;4-benzyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide

N-[[4-(2-aminoacetyl)phenyl]methyl]-4-benzyl-N-phenylpiperazine-1-carboxamide;4-benzyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide (PubChem CID 158104635) has the molecular formula C56H59F3N8O5 and a molecular weight of 981.13 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-4-benzyl-N-phenylpiperazine-1-carboxamide;4-benzyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)phenyl]methyl]-4-benzyl-N-phenylpiperazine-1-carboxamide;4-benzyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide
PubChem CID158104635
Molecular FormulaC56H59F3N8O5
Molecular Weight981.13 g/mol
Exact Mass980.46
IUPAC NameN-[[4-(2-aminoacetyl)phenyl]methyl]-4-benzyl-N-phenylpiperazine-1-carboxamide;4-benzyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide
SMILESNCC(=O)c1ccc(CN(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)cc1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H29F3N4O3.C27H30N4O2/c30-29(31,32)27(38)33-19-26(37)24-13-11-23(12-14-24)21-36(25-9-5-2-6-10-25)28(39)35-17-15-34(16-18-35)20-22-7-3-1-4-8-22;28-19-26(32)24-13-11-23(12-14-24)21-31(25-9-5-2-6-10-25)27(33)30-17-15-29(16-18-30)20-22-7-3-1-4-8-22/h1-14H,15-21H2,(H,33,38);1-14H,15-21,28H2
InChIKeyFPRNLXXMIYZIRT-UHFFFAOYSA-N
XLogP8.26
TPSA142.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.13
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-4-benzyl-N-phenylpiperazine-1-carboxamide;4-benzyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-4-benzyl-N-phenylpiperazine-1-carboxamide;4-benzyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide (CID 158104635) is N-[[4-(2-aminoacetyl)phenyl]methyl]-4-benzyl-N-phenylpiperazine-1-carboxamide;4-benzyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[[4-(2-aminoacetyl)phenyl]methyl]-4-benzyl-N-phenylpiperazine-1-carboxamide;4-benzyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-4-benzyl-N-phenylpiperazine-1-carboxamide;4-benzyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide is NCC(=O)c1ccc(CN(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)cc1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)cc1.
What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-4-benzyl-N-phenylpiperazine-1-carboxamide;4-benzyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is FPRNLXXMIYZIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3.C27H30N4O2/c30-29(31,32)27(38)33-19-26(37)24-13-11-23(12-14-24)21-36(25-9-5-2-6-10-25)28(39)35-17-15-34(16-18-35)20-22-7-3-1-4-8-22;28-19-26(32)24-13-11-23(12-14-24)21-31(25-9-5-2-6-10-25)27(33)30-17-15-29(16-18-30)20-22-7-3-1-4-8-22/h1-14H,15-21H2,(H,33,38);1-14H,15-21,28H2.
What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-4-benzyl-N-phenylpiperazine-1-carboxamide;4-benzyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide?
N-[[4-(2-aminoacetyl)phenyl]methyl]-4-benzyl-N-phenylpiperazine-1-carboxamide;4-benzyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 981.13 g/mol, XLogP of 8.26, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)phenyl]methyl]-4-benzyl-N-phenylpiperazine-1-carboxamide;4-benzyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 158104635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).