N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide

C22H21F5N4O3S — CID 134584556

IUPACN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide
SMILESO=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCSCC2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H21F5N4O3S/c23-18(24)20(33)29-28-19(32)15-7-5-14(6-8-15)13-31(21(34)30-9-11-35-12-10-30)17-4-2-1-3-16(17)22(25,26)27/h1-8,18H,9-13H2,(H,28,32)(H,29,33)
InChIKeyDFGDYXJFVWUHOP-UHFFFAOYSA-N
MW516.49 g/mol
LogP3.91
Rot. Bonds5

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

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide (PubChem CID 134584556) has the molecular formula C22H21F5N4O3S and a molecular weight of 516.49 g/mol. Its IUPAC name is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide
PubChem CID134584556
Molecular FormulaC22H21F5N4O3S
Molecular Weight516.49 g/mol
Exact Mass516.13
IUPAC NameN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide
SMILESO=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCSCC2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H21F5N4O3S/c23-18(24)20(33)29-28-19(32)15-7-5-14(6-8-15)13-31(21(34)30-9-11-35-12-10-30)17-4-2-1-3-16(17)22(25,26)27/h1-8,18H,9-13H2,(H,28,32)(H,29,33)
InChIKeyDFGDYXJFVWUHOP-UHFFFAOYSA-N
XLogP3.91
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 53.91
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

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(4-methylphenyl)thiomorpholine-4-carboxamide
CID 134584917
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894353
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide
CID 151893523
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide
CID 140894376
N-(2-methoxyphenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140894116
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-phenylpyridine-4-carboxamide
CID 134568607
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide
CID 134584424
N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-(4-pyridin-3-ylphenyl)thiomorpholine-4-carboxamide
CID 163641418
thiomorpholin-4-yl-[4-(trifluoromethyl)phenyl]methanone
CID 146080386
N-[(2S)-1-[2-(4-fluorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55935778
4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid
CID 134584942
N-[4-(furan-3-yl)phenyl]-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140895041

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide (CID 134584556) is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide is O=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCSCC2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide?
The InChIKey is DFGDYXJFVWUHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N4O3S/c23-18(24)20(33)29-28-19(32)15-7-5-14(6-8-15)13-31(21(34)30-9-11-35-12-10-30)17-4-2-1-3-16(17)22(25,26)27/h1-8,18H,9-13H2,(H,28,32)(H,29,33).
What are the key properties of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide?
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide has a molecular weight of 516.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 134584556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).