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

C50H63F3N8O5 — CID 158051446

IUPACN-[[4-(2-aminoacetyl)phenyl]methyl]-4-tert-butyl-N-phenylpiperazine-1-carboxamide;4-tert-butyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide
SMILESCC(C)(C)N1CCN(C(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)CC1.CC(C)(C)N1CCN(C(=O)N(Cc2ccc(C(=O)CNC(=O)C(F)(F)F)cc2)c2ccccc2)CC1
InChIInChI=1S/C26H31F3N4O3.C24H32N4O2/c1-25(2,3)32-15-13-31(14-16-32)24(36)33(21-7-5-4-6-8-21)18-19-9-11-20(12-10-19)22(34)17-30-23(35)26(27,28)29;1-24(2,3)27-15-13-26(14-16-27)23(30)28(21-7-5-4-6-8-21)18-19-9-11-20(12-10-19)22(29)17-25/h4-12H,13-18H2,1-3H3,(H,30,35);4-12H,13-18,25H2,1-3H3
InChIKeyFJNNHTNSHZMFNS-UHFFFAOYSA-N
MW913.10 g/mol
LogP7.46
Rot. Bonds11

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

N-[[4-(2-aminoacetyl)phenyl]methyl]-4-tert-butyl-N-phenylpiperazine-1-carboxamide;4-tert-butyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide (PubChem CID 158051446) has the molecular formula C50H63F3N8O5 and a molecular weight of 913.10 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-4-tert-butyl-N-phenylpiperazine-1-carboxamide;4-tert-butyl-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-tert-butyl-N-phenylpiperazine-1-carboxamide;4-tert-butyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide
PubChem CID158051446
Molecular FormulaC50H63F3N8O5
Molecular Weight913.10 g/mol
Exact Mass912.49
IUPAC NameN-[[4-(2-aminoacetyl)phenyl]methyl]-4-tert-butyl-N-phenylpiperazine-1-carboxamide;4-tert-butyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide
SMILESCC(C)(C)N1CCN(C(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)CC1.CC(C)(C)N1CCN(C(=O)N(Cc2ccc(C(=O)CNC(=O)C(F)(F)F)cc2)c2ccccc2)CC1
InChIInChI=1S/C26H31F3N4O3.C24H32N4O2/c1-25(2,3)32-15-13-31(14-16-32)24(36)33(21-7-5-4-6-8-21)18-19-9-11-20(12-10-19)22(34)17-30-23(35)26(27,28)29;1-24(2,3)27-15-13-26(14-16-27)23(30)28(21-7-5-4-6-8-21)18-19-9-11-20(12-10-19)22(29)17-25/h4-12H,13-18H2,1-3H3,(H,30,35);4-12H,13-18,25H2,1-3H3
InChIKeyFJNNHTNSHZMFNS-UHFFFAOYSA-N
XLogP7.46
TPSA142.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.10
LogP ≤ 57.46
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-tert-butyl-N-phenylpiperazine-1-carboxamide;4-tert-butyl-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-tert-butyl-N-phenylpiperazine-1-carboxamide;4-tert-butyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide (CID 158051446) is N-[[4-(2-aminoacetyl)phenyl]methyl]-4-tert-butyl-N-phenylpiperazine-1-carboxamide;4-tert-butyl-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-tert-butyl-N-phenylpiperazine-1-carboxamide;4-tert-butyl-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-tert-butyl-N-phenylpiperazine-1-carboxamide;4-tert-butyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide is CC(C)(C)N1CCN(C(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)CC1.CC(C)(C)N1CCN(C(=O)N(Cc2ccc(C(=O)CNC(=O)C(F)(F)F)cc2)c2ccccc2)CC1.
What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-4-tert-butyl-N-phenylpiperazine-1-carboxamide;4-tert-butyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is FJNNHTNSHZMFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O3.C24H32N4O2/c1-25(2,3)32-15-13-31(14-16-32)24(36)33(21-7-5-4-6-8-21)18-19-9-11-20(12-10-19)22(34)17-30-23(35)26(27,28)29;1-24(2,3)27-15-13-26(14-16-27)23(30)28(21-7-5-4-6-8-21)18-19-9-11-20(12-10-19)22(29)17-25/h4-12H,13-18H2,1-3H3,(H,30,35);4-12H,13-18,25H2,1-3H3.
What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-4-tert-butyl-N-phenylpiperazine-1-carboxamide;4-tert-butyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide?
N-[[4-(2-aminoacetyl)phenyl]methyl]-4-tert-butyl-N-phenylpiperazine-1-carboxamide;4-tert-butyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 913.10 g/mol, XLogP of 7.46, 11 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-tert-butyl-N-phenylpiperazine-1-carboxamide;4-tert-butyl-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 158051446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).