N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide

C55H55F3N6O7S — CID 158274483

IUPACN-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide
SMILESNCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3ccccc3)cc2)cc1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C29H28F3N3O3.C26H27N3O4S/c30-29(31,32)27(37)33-19-26(36)24-11-9-21(10-12-24)20-35(28(38)34-17-5-2-6-18-34)25-15-13-23(14-16-25)22-7-3-1-4-8-22;27-18-25(30)23-8-6-20(7-9-23)19-29(26(31)28-14-16-34(32,33)17-15-28)24-12-10-22(11-13-24)21-4-2-1-3-5-21/h1,3-4,7-16H,2,5-6,17-20H2,(H,33,37);1-13H,14-19,27H2
InChIKeyGJLAXDZTHDRDTC-UHFFFAOYSA-N
MW1001.14 g/mol
LogP9.18
Rot. Bonds13

About N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide

N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide (PubChem CID 158274483) has the molecular formula C55H55F3N6O7S and a molecular weight of 1001.14 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide
PubChem CID158274483
Molecular FormulaC55H55F3N6O7S
Molecular Weight1001.14 g/mol
Exact Mass1000.38
IUPAC NameN-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide
SMILESNCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3ccccc3)cc2)cc1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C29H28F3N3O3.C26H27N3O4S/c30-29(31,32)27(37)33-19-26(36)24-11-9-21(10-12-24)20-35(28(38)34-17-5-2-6-18-34)25-15-13-23(14-16-25)22-7-3-1-4-8-22;27-18-25(30)23-8-6-20(7-9-23)19-29(26(31)28-14-16-34(32,33)17-15-28)24-12-10-22(11-13-24)21-4-2-1-3-5-21/h1,3-4,7-16H,2,5-6,17-20H2,(H,33,37);1-13H,14-19,27H2
InChIKeyGJLAXDZTHDRDTC-UHFFFAOYSA-N
XLogP9.18
TPSA170.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.14
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide?
The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide (CID 158274483) is N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide is NCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3ccccc3)cc2)cc1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide?
The InChIKey is GJLAXDZTHDRDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3.C26H27N3O4S/c30-29(31,32)27(37)33-19-26(36)24-11-9-21(10-12-24)20-35(28(38)34-17-5-2-6-18-34)25-15-13-23(14-16-25)22-7-3-1-4-8-22;27-18-25(30)23-8-6-20(7-9-23)19-29(26(31)28-14-16-34(32,33)17-15-28)24-12-10-22(11-13-24)21-4-2-1-3-5-21/h1,3-4,7-16H,2,5-6,17-20H2,(H,33,37);1-13H,14-19,27H2.
What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide?
N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide has a molecular weight of 1001.14 g/mol, XLogP of 9.18, 13 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]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-(4-phenylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 158274483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).