[5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

C25H24F3N5O4 — CID 22317670

IUPAC[5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCCCN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-c3cnccn3)c2)cc1C(F)(F)F
InChIInChI=1S/C25H24F3N5O4/c1-3-9-33(2)21-12-19(32-24(36)37)18(11-17(21)25(26,27)28)31-23(35)13-22(34)16-6-4-5-15(10-16)20-14-29-7-8-30-20/h4-8,10-12,14,32H,3,9,13H2,1-2H3,(H,31,35)(H,36,37)
InChIKeySIHFVWCYUUJXJP-UHFFFAOYSA-N
MW515.49 g/mol
LogP5.31
Rot. Bonds9

About [5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

[5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 22317670) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is [5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID22317670
Molecular FormulaC25H24F3N5O4
Molecular Weight515.49 g/mol
Exact Mass515.18
IUPAC Name[5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCCCN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-c3cnccn3)c2)cc1C(F)(F)F
InChIInChI=1S/C25H24F3N5O4/c1-3-9-33(2)21-12-19(32-24(36)37)18(11-17(21)25(26,27)28)31-23(35)13-22(34)16-6-4-5-15(10-16)20-14-29-7-8-30-20/h4-8,10-12,14,32H,3,9,13H2,1-2H3,(H,31,35)(H,36,37)
InChIKeySIHFVWCYUUJXJP-UHFFFAOYSA-N
XLogP5.31
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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-(dimethylamino)-2-[[3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317396
[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid
CID 22317353
[5-ethoxy-2-[[3-oxo-3-(2-pyridin-3-yl-4-pyridinyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317911
[5-chloro-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317163
[4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid
CID 22317285
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613257
[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317326
[2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317497
[2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317923
[2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
CID 118577277
[5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613352

Frequently Asked Questions

What is the IUPAC name of [5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (CID 22317670) is [5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is CCCN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-c3cnccn3)c2)cc1C(F)(F)F.
What is the InChIKey of [5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is SIHFVWCYUUJXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c1-3-9-33(2)21-12-19(32-24(36)37)18(11-17(21)25(26,27)28)31-23(35)13-22(34)16-6-4-5-15(10-16)20-14-29-7-8-30-20/h4-8,10-12,14,32H,3,9,13H2,1-2H3,(H,31,35)(H,36,37).
What are the key properties of [5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
[5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 515.49 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 22317670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).