N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide

C19H19ClF3N3O2 — CID 139036224

IUPACN-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H19ClF3N3O2/c1-2-3-10-24-17(27)12-4-6-13(7-5-12)25-18(28)26-14-8-9-16(20)15(11-14)19(21,22)23/h4-9,11H,2-3,10H2,1H3,(H,24,27)(H2,25,26,28)
InChIKeyBMQFPAKYWPWPMZ-UHFFFAOYSA-N
MW413.83 g/mol
LogP5.53
Rot. Bonds6

About N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide

N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 139036224) has the molecular formula C19H19ClF3N3O2 and a molecular weight of 413.83 g/mol. Its IUPAC name is N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
PubChem CID139036224
Molecular FormulaC19H19ClF3N3O2
Molecular Weight413.83 g/mol
Exact Mass413.11
IUPAC NameN-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H19ClF3N3O2/c1-2-3-10-24-17(27)12-4-6-13(7-5-12)25-18(28)26-14-8-9-16(20)15(11-14)19(21,22)23/h4-9,11H,2-3,10H2,1H3,(H,24,27)(H2,25,26,28)
InChIKeyBMQFPAKYWPWPMZ-UHFFFAOYSA-N
XLogP5.53
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.83
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-butyl-4-N-(3,4-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109043815
N-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
CID 126612619
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea
CID 71038616
2-N-butyl-1-N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109131383
1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043789
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-methylbenzamide
CID 26776083
6-(butylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109151662
1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109043761
1-N-butyl-4-N-(3-chloro-4-methylphenyl)benzene-1,4-dicarboxamide
CID 109043760
N-(3-butoxypropyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108506520
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
CID 39899500

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The IUPAC name of N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 139036224) is N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is CCCCNC(=O)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The InChIKey is BMQFPAKYWPWPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2/c1-2-3-10-24-17(27)12-4-6-13(7-5-12)25-18(28)26-14-8-9-16(20)15(11-14)19(21,22)23/h4-9,11H,2-3,10H2,1H3,(H,24,27)(H2,25,26,28).
What are the key properties of N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 413.83 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 139036224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).