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

C27H25F3N4O3S — CID 134584181

IUPACN-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide
SMILESO=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCSCC2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H25F3N4O3S/c28-27(29,30)25(36)32-31-24(35)22-8-6-19(7-9-22)18-34(26(37)33-14-16-38-17-15-33)23-12-10-21(11-13-23)20-4-2-1-3-5-20/h1-13H,14-18H2,(H,31,35)(H,32,36)
InChIKeySHJLRPDLNHKKAS-UHFFFAOYSA-N
MW542.58 g/mol
LogP4.85
Rot. Bonds5

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

N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide (PubChem CID 134584181) has the molecular formula C27H25F3N4O3S and a molecular weight of 542.58 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide
PubChem CID134584181
Molecular FormulaC27H25F3N4O3S
Molecular Weight542.58 g/mol
Exact Mass542.16
IUPAC NameN-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide
SMILESO=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCSCC2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H25F3N4O3S/c28-27(29,30)25(36)32-31-24(35)22-8-6-19(7-9-22)18-34(26(37)33-14-16-38-17-15-33)23-12-10-21(11-13-23)20-4-2-1-3-5-20/h1-13H,14-18H2,(H,31,35)(H,32,36)
InChIKeySHJLRPDLNHKKAS-UHFFFAOYSA-N
XLogP4.85
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 54.85
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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Related Compounds

4-phenyl-N-[4-(thiomorpholinomethyl)phenyl]benzamide
CID 473247
4-(4-tert-butylbenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3283577
N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide
CID 126544300
2-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylthiomorpholine-4-carboxamide
CID 134583995
N-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide
CID 134584009
N,4-diphenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide
CID 134584018
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide
CID 134584068
2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide
CID 134584075
4,4-difluoro-N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperidine-1-carboxamide
CID 134584089
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-carboxamide
CID 134584105
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide
CID 134584117
4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide
CID 134584155

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide (CID 134584181) is N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide is O=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCSCC2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide?
The InChIKey is SHJLRPDLNHKKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3S/c28-27(29,30)25(36)32-31-24(35)22-8-6-19(7-9-22)18-34(26(37)33-14-16-38-17-15-33)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 N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide?
N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide has a molecular weight of 542.58 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 134584181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).