N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide

C21H22F3N5O4 — CID 134584599

IUPACN-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide
SMILESCc1ccc(N(Cc2ccc(C(=O)NNC(=O)C(F)F)cn2)C(=O)N2CCOCC2)c(F)c1
InChIInChI=1S/C21H22F3N5O4/c1-13-2-5-17(16(22)10-13)29(21(32)28-6-8-33-9-7-28)12-15-4-3-14(11-25-15)19(30)26-27-20(31)18(23)24/h2-5,10-11,18H,6-9,12H2,1H3,(H,26,30)(H,27,31)
InChIKeyXQSPEJGNSICEPN-UHFFFAOYSA-N
MW465.43 g/mol
LogP2.01
Rot. Bonds5

About N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide

N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide (PubChem CID 134584599) has the molecular formula C21H22F3N5O4 and a molecular weight of 465.43 g/mol. Its IUPAC name is N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide
PubChem CID134584599
Molecular FormulaC21H22F3N5O4
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC NameN-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide
SMILESCc1ccc(N(Cc2ccc(C(=O)NNC(=O)C(F)F)cn2)C(=O)N2CCOCC2)c(F)c1
InChIInChI=1S/C21H22F3N5O4/c1-13-2-5-17(16(22)10-13)29(21(32)28-6-8-33-9-7-28)12-15-4-3-14(11-25-15)19(30)26-27-20(31)18(23)24/h2-5,10-11,18H,6-9,12H2,1H3,(H,26,30)(H,27,31)
InChIKeyXQSPEJGNSICEPN-UHFFFAOYSA-N
XLogP2.01
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 52.01
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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Related Compounds

N-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide
CID 140894876
N-(4-chlorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]morpholine-4-carboxamide
CID 140894803
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894353
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 134584348
N-(2-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-4-methylpiperazine-1-carboxamide
CID 140894118
N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784678
N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide
CID 170095629
methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894384
N-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide
CID 134584700
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(4-methylphenyl)thiomorpholine-4-carboxamide
CID 134584917
N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 160578894
N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 86281861

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide?
The IUPAC name of N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide (CID 134584599) is N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide.
What is the SMILES notation for N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide?
The canonical SMILES for N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide is Cc1ccc(N(Cc2ccc(C(=O)NNC(=O)C(F)F)cn2)C(=O)N2CCOCC2)c(F)c1.
What is the InChIKey of N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide?
The InChIKey is XQSPEJGNSICEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4/c1-13-2-5-17(16(22)10-13)29(21(32)28-6-8-33-9-7-28)12-15-4-3-14(11-25-15)19(30)26-27-20(31)18(23)24/h2-5,10-11,18H,6-9,12H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide?
N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide has a molecular weight of 465.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide is sourced from PubChem (CID 134584599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).