[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid

C20H17F3N4O4 — CID 18613257

IUPAC[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(C#N)c2)cc1C(F)(F)F
InChIInChI=1S/C20H17F3N4O4/c1-27(2)16-8-15(26-19(30)31)14(7-13(16)20(21,22)23)25-18(29)9-17(28)12-5-3-4-11(6-12)10-24/h3-8,26H,9H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyFTOIRGAPUBDHGV-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.94
Rot. Bonds6

About [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid

[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 18613257) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID18613257
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC Name[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(C#N)c2)cc1C(F)(F)F
InChIInChI=1S/C20H17F3N4O4/c1-27(2)16-8-15(26-19(30)31)14(7-13(16)20(21,22)23)25-18(29)9-17(28)12-5-3-4-11(6-12)10-24/h3-8,26H,9H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyFTOIRGAPUBDHGV-UHFFFAOYSA-N
XLogP3.94
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid
CID 18613412
[5-(dimethylamino)-2-[[3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317396
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid
CID 22224565
[4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22224646
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid
CID 22224573
[2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
CID 118577277
[5-methyl-2-[[3-oxo-3-(3-phenoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 118577328
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(2-methoxyethoxy)phenyl]carbamic acid
CID 22448896
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid
CID 18548918
[2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(propyl)amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613204
[5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317670
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid
CID 152753066

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid (CID 18613257) is [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid is CN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(C#N)c2)cc1C(F)(F)F.
What is the InChIKey of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is FTOIRGAPUBDHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c1-27(2)16-8-15(26-19(30)31)14(7-13(16)20(21,22)23)25-18(29)9-17(28)12-5-3-4-11(6-12)10-24/h3-8,26H,9H2,1-2H3,(H,25,29)(H,30,31).
What are the key properties of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid?
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 434.37 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 18613257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).