1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

C27H25F3N4O5S — CID 140894301

IUPAC1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
SMILESO=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H25F3N4O5S/c28-27(29,30)25(36)32-31-24(35)22-8-6-19(7-9-22)18-34(26(37)33-14-16-40(38,39)17-15-33)23-12-10-21(11-13-23)20-4-2-1-3-5-20/h1-13H,14-18H2,(H,31,35)(H,32,36)
InChIKeyFBJVLPUUOKLQQW-UHFFFAOYSA-N
MW574.58 g/mol
LogP3.53
Rot. Bonds5

About 1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (PubChem CID 140894301) has the molecular formula C27H25F3N4O5S and a molecular weight of 574.58 g/mol. Its IUPAC name is 1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
PubChem CID140894301
Molecular FormulaC27H25F3N4O5S
Molecular Weight574.58 g/mol
Exact Mass574.15
IUPAC Name1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
SMILESO=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H25F3N4O5S/c28-27(29,30)25(36)32-31-24(35)22-8-6-19(7-9-22)18-34(26(37)33-14-16-40(38,39)17-15-33)23-12-10-21(11-13-23)20-4-2-1-3-5-20/h1-13H,14-18H2,(H,31,35)(H,32,36)
InChIKeyFBJVLPUUOKLQQW-UHFFFAOYSA-N
XLogP3.53
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The IUPAC name of 1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (CID 140894301) is 1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The canonical SMILES for 1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is O=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The InChIKey is FBJVLPUUOKLQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O5S/c28-27(29,30)25(36)32-31-24(35)22-8-6-19(7-9-22)18-34(26(37)33-14-16-40(38,39)17-15-33)23-12-10-21(11-13-23)20-4-2-1-3-5-20/h1-13H,14-18H2,(H,31,35)(H,32,36).
What are the key properties of 1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140894301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).