N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide

C21H21F3N4O3S — CID 151893523

IUPACN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide
SMILESO=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCSCC2)c2ccccc2)c(F)c1
InChIInChI=1S/C21H21F3N4O3S/c22-17-12-14(19(29)25-26-20(30)18(23)24)6-7-15(17)13-28(16-4-2-1-3-5-16)21(31)27-8-10-32-11-9-27/h1-7,12,18H,8-11,13H2,(H,25,29)(H,26,30)
InChIKeySRFVVFREQCXGLC-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.03
Rot. Bonds5

About N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide (PubChem CID 151893523) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide
PubChem CID151893523
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC NameN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide
SMILESO=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCSCC2)c2ccccc2)c(F)c1
InChIInChI=1S/C21H21F3N4O3S/c22-17-12-14(19(29)25-26-20(30)18(23)24)6-7-15(17)13-28(16-4-2-1-3-5-16)21(31)27-8-10-32-11-9-27/h1-7,12,18H,8-11,13H2,(H,25,29)(H,26,30)
InChIKeySRFVVFREQCXGLC-UHFFFAOYSA-N
XLogP3.03
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.03
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

2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
CID 134584064
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide
CID 134584424
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(4-methylphenyl)thiomorpholine-4-carboxamide
CID 134584917
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-N-(4-pyridin-4-ylphenyl)-1,4-thiazinane-4-carboxamide
CID 140894530
N-[[2-chloro-4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylthiomorpholine-4-carboxamide
CID 151025862
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894353
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(4-methoxyphenyl)thiomorpholine-4-carboxamide
CID 172820030
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
CID 126507038
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894690
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide
CID 134584556
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide
CID 158447662
methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
CID 175166159

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide?
The IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide (CID 151893523) is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide.
What is the SMILES notation for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide?
The canonical SMILES for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide is O=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCSCC2)c2ccccc2)c(F)c1.
What is the InChIKey of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide?
The InChIKey is SRFVVFREQCXGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c22-17-12-14(19(29)25-26-20(30)18(23)24)6-7-15(17)13-28(16-4-2-1-3-5-16)21(31)27-8-10-32-11-9-27/h1-7,12,18H,8-11,13H2,(H,25,29)(H,26,30).
What are the key properties of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide?
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide has a molecular weight of 466.49 g/mol, XLogP of 3.03, 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]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide is sourced from PubChem (CID 151893523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).