N-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid

C23H24ClF3N2O4 — CID 146062423

IUPACN-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)C1(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23ClN2O2.C2HF3O2/c1-2-3-14-23-20(26)21(12-13-21)16-6-10-18(11-7-16)24-19(25)15-4-8-17(22)9-5-15;3-2(4,5)1(6)7/h4-11H,2-3,12-14H2,1H3,(H,23,26)(H,24,25);(H,6,7)
InChIKeyWKQPHMBOSQFEGL-UHFFFAOYSA-N
MW484.90 g/mol
LogP5.17
Rot. Bonds7

About N-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid

N-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146062423) has the molecular formula C23H24ClF3N2O4 and a molecular weight of 484.90 g/mol. Its IUPAC name is N-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid
PubChem CID146062423
Molecular FormulaC23H24ClF3N2O4
Molecular Weight484.90 g/mol
Exact Mass484.14
IUPAC NameN-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)C1(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23ClN2O2.C2HF3O2/c1-2-3-14-23-20(26)21(12-13-21)16-6-10-18(11-7-16)24-19(25)15-4-8-17(22)9-5-15;3-2(4,5)1(6)7/h4-11H,2-3,12-14H2,1H3,(H,23,26)(H,24,25);(H,6,7)
InChIKeyWKQPHMBOSQFEGL-UHFFFAOYSA-N
XLogP5.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.90
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-[1-(3-methoxypropylcarbamoyl)cyclopropyl]phenyl]benzamide
CID 50821650
4-chloro-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide
CID 50821648
N-[4-[1-(propylcarbamoyl)cyclopropyl]phenyl]benzamide
CID 50821604
4-chloro-N-[4-[1-(2-methoxyethylcarbamoyl)cyclobutyl]phenyl]benzamide
CID 46384111
N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062332
4-chloro-N-[4-[1-(propan-2-ylcarbamoyl)cyclopropyl]phenyl]benzamide
CID 50821647
N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062320
3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 146062393
N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062335
N-butyl-1-[4-(3-methylbutanoylamino)phenyl]cyclopropane-1-carboxamide
CID 50821689
1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062328
N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062340

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid (CID 146062423) is N-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid is CCCCNC(=O)C1(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is WKQPHMBOSQFEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2.C2HF3O2/c1-2-3-14-23-20(26)21(12-13-21)16-6-10-18(11-7-16)24-19(25)15-4-8-17(22)9-5-15;3-2(4,5)1(6)7/h4-11H,2-3,12-14H2,1H3,(H,23,26)(H,24,25);(H,6,7).
What are the key properties of N-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid?
N-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 484.90 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).