[4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid

C26H22F2N6O4 — CID 18613140

IUPAC[4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid
SMILESCN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-n3ccnn3)c2)cc1-c1cccc(F)c1F
InChIInChI=1S/C26H22F2N6O4/c1-33(2)22-13-21(31-26(37)38)20(12-18(22)17-7-4-8-19(27)25(17)28)30-24(36)14-23(35)15-5-3-6-16(11-15)34-10-9-29-32-34/h3-13,31H,14H2,1-2H3,(H,30,36)(H,37,38)
InChIKeyOYJUJYXXHKEEGB-UHFFFAOYSA-N
MW520.50 g/mol
LogP4.58
Rot. Bonds8

About [4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid

[4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid (PubChem CID 18613140) has the molecular formula C26H22F2N6O4 and a molecular weight of 520.50 g/mol. Its IUPAC name is [4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid
PubChem CID18613140
Molecular FormulaC26H22F2N6O4
Molecular Weight520.50 g/mol
Exact Mass520.17
IUPAC Name[4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid
SMILESCN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-n3ccnn3)c2)cc1-c1cccc(F)c1F
InChIInChI=1S/C26H22F2N6O4/c1-33(2)22-13-21(31-26(37)38)20(12-18(22)17-7-4-8-19(27)25(17)28)30-24(36)14-23(35)15-5-3-6-16(11-15)34-10-9-29-32-34/h3-13,31H,14H2,1-2H3,(H,30,36)(H,37,38)
InChIKeyOYJUJYXXHKEEGB-UHFFFAOYSA-N
XLogP4.58
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-methyl-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18548833
tert-butyl N-[5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86586917
[4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid
CID 22448787
[4-(2-fluorophenyl)-2-[[3-[3-(2-methylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22224856
tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
CID 86586811
[5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18548843
[4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid
CID 22448887
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613257
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid
CID 18613412
[4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 18613459
tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
CID 86586906
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(2-methoxyethoxy)phenyl]carbamic acid
CID 22448896

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid?
The IUPAC name of [4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid (CID 18613140) is [4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid.
What is the SMILES notation for [4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid?
The canonical SMILES for [4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid is CN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-n3ccnn3)c2)cc1-c1cccc(F)c1F.
What is the InChIKey of [4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid?
The InChIKey is OYJUJYXXHKEEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O4/c1-33(2)22-13-21(31-26(37)38)20(12-18(22)17-7-4-8-19(27)25(17)28)30-24(36)14-23(35)15-5-3-6-16(11-15)34-10-9-29-32-34/h3-13,31H,14H2,1-2H3,(H,30,36)(H,37,38).
What are the key properties of [4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid?
[4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid has a molecular weight of 520.50 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 18613140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).