N-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide

C21H20F4N4O4S — CID 134584009

IUPACN-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide
SMILESO=C(NNC(=O)C(F)(F)F)c1ccc(CSN(C(=O)N2CCOCC2)c2ccccc2F)cc1
InChIInChI=1S/C21H20F4N4O4S/c22-16-3-1-2-4-17(16)29(20(32)28-9-11-33-12-10-28)34-13-14-5-7-15(8-6-14)18(30)26-27-19(31)21(23,24)25/h1-8H,9-13H2,(H,26,30)(H,27,31)
InChIKeyPOPSKXPFXDGORV-UHFFFAOYSA-N
MW500.47 g/mol
LogP3.26
Rot. Bonds5

About N-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide

N-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide (PubChem CID 134584009) has the molecular formula C21H20F4N4O4S and a molecular weight of 500.47 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide
PubChem CID134584009
Molecular FormulaC21H20F4N4O4S
Molecular Weight500.47 g/mol
Exact Mass500.11
IUPAC NameN-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide
SMILESO=C(NNC(=O)C(F)(F)F)c1ccc(CSN(C(=O)N2CCOCC2)c2ccccc2F)cc1
InChIInChI=1S/C21H20F4N4O4S/c22-16-3-1-2-4-17(16)29(20(32)28-9-11-33-12-10-28)34-13-14-5-7-15(8-6-14)18(30)26-27-19(31)21(23,24)25/h1-8H,9-13H2,(H,26,30)(H,27,31)
InChIKeyPOPSKXPFXDGORV-UHFFFAOYSA-N
XLogP3.26
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide
CID 140894941
N-ethyl-N-[[4-(hydrazinecarbonyl)phenyl]methylsulfanyl]morpholine-4-carboxamide
CID 134584519
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-phenylmorpholine-4-carboxamide
CID 140894353
N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide
CID 126544300
2-(2-fluoro-4-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide
CID 134584535
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
3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea
CID 134584626
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluorophenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 157195734
N'-(2-morpholin-4-ylacetyl)benzohydrazide
CID 8903734
N-pyridin-3-yl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
CID 158772736
N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide
CID 86280925

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide (CID 134584009) is N-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide is O=C(NNC(=O)C(F)(F)F)c1ccc(CSN(C(=O)N2CCOCC2)c2ccccc2F)cc1.
What is the InChIKey of N-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide?
The InChIKey is POPSKXPFXDGORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O4S/c22-16-3-1-2-4-17(16)29(20(32)28-9-11-33-12-10-28)34-13-14-5-7-15(8-6-14)18(30)26-27-19(31)21(23,24)25/h1-8H,9-13H2,(H,26,30)(H,27,31).
What are the key properties of N-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide?
N-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide has a molecular weight of 500.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methylsulfanyl]morpholine-4-carboxamide is sourced from PubChem (CID 134584009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).