[2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(3-oxobut-1-enyl)pyrrol-1-yl]carbamic acid

C23H24F3N3O4 — CID 71225874

IUPAC[2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(3-oxobut-1-enyl)pyrrol-1-yl]carbamic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1ccc(C=CC(C)=O)n1NC(=O)O)C(=O)C1CC1
InChIInChI=1S/C23H24F3N3O4/c1-3-28(21(31)15-5-6-15)13-16-12-17(23(24,25)26)7-10-19(16)20-11-9-18(8-4-14(2)30)29(20)27-22(32)33/h4,7-12,15,27H,3,5-6,13H2,1-2H3,(H,32,33)
InChIKeyIVBBBKJFBXXLAU-UHFFFAOYSA-N
MW463.46 g/mol
LogP4.76
Rot. Bonds8

About [2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(3-oxobut-1-enyl)pyrrol-1-yl]carbamic acid

[2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(3-oxobut-1-enyl)pyrrol-1-yl]carbamic acid (PubChem CID 71225874) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is [2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(3-oxobut-1-enyl)pyrrol-1-yl]carbamic acid.

Molecular Properties

Compound Name[2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(3-oxobut-1-enyl)pyrrol-1-yl]carbamic acid
PubChem CID71225874
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name[2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(3-oxobut-1-enyl)pyrrol-1-yl]carbamic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1ccc(C=CC(C)=O)n1NC(=O)O)C(=O)C1CC1
InChIInChI=1S/C23H24F3N3O4/c1-3-28(21(31)15-5-6-15)13-16-12-17(23(24,25)26)7-10-19(16)20-11-9-18(8-4-14(2)30)29(20)27-22(32)33/h4,7-12,15,27H,3,5-6,13H2,1-2H3,(H,32,33)
InChIKeyIVBBBKJFBXXLAU-UHFFFAOYSA-N
XLogP4.76
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(3-oxobut-1-enyl)pyrrol-1-yl]carbamic acid?
The IUPAC name of [2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(3-oxobut-1-enyl)pyrrol-1-yl]carbamic acid (CID 71225874) is [2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(3-oxobut-1-enyl)pyrrol-1-yl]carbamic acid.
What is the SMILES notation for [2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(3-oxobut-1-enyl)pyrrol-1-yl]carbamic acid?
The canonical SMILES for [2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(3-oxobut-1-enyl)pyrrol-1-yl]carbamic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1ccc(C=CC(C)=O)n1NC(=O)O)C(=O)C1CC1.
What is the InChIKey of [2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(3-oxobut-1-enyl)pyrrol-1-yl]carbamic acid?
The InChIKey is IVBBBKJFBXXLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c1-3-28(21(31)15-5-6-15)13-16-12-17(23(24,25)26)7-10-19(16)20-11-9-18(8-4-14(2)30)29(20)27-22(32)33/h4,7-12,15,27H,3,5-6,13H2,1-2H3,(H,32,33).
What are the key properties of [2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(3-oxobut-1-enyl)pyrrol-1-yl]carbamic acid?
[2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(3-oxobut-1-enyl)pyrrol-1-yl]carbamic acid has a molecular weight of 463.46 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(3-oxobut-1-enyl)pyrrol-1-yl]carbamic acid is sourced from PubChem (CID 71225874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).