4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide

C27H20ClF3N4O2 — CID 44526072

IUPAC4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1-c1ccc(C(=O)Nc2ccncc2)cc1
InChIInChI=1S/C27H20ClF3N4O2/c1-16-2-7-20(34-26(37)35-21-8-9-24(28)23(15-21)27(29,30)31)14-22(16)17-3-5-18(6-4-17)25(36)33-19-10-12-32-13-11-19/h2-15H,1H3,(H,32,33,36)(H2,34,35,37)
InChIKeyWUBOOYLZUWHAJQ-UHFFFAOYSA-N
MW524.93 g/mol
LogP7.63
Rot. Bonds5

About 4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide

4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide (PubChem CID 44526072) has the molecular formula C27H20ClF3N4O2 and a molecular weight of 524.93 g/mol. Its IUPAC name is 4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide
PubChem CID44526072
Molecular FormulaC27H20ClF3N4O2
Molecular Weight524.93 g/mol
Exact Mass524.12
IUPAC Name4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1-c1ccc(C(=O)Nc2ccncc2)cc1
InChIInChI=1S/C27H20ClF3N4O2/c1-16-2-7-20(34-26(37)35-21-8-9-24(28)23(15-21)27(29,30)31)14-22(16)17-3-5-18(6-4-17)25(36)33-19-10-12-32-13-11-19/h2-15H,1H3,(H,32,33,36)(H2,34,35,37)
InChIKeyWUBOOYLZUWHAJQ-UHFFFAOYSA-N
XLogP7.63
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.93
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
CID 39899500
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea
CID 151703950
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 139036224
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-iodobenzamide
CID 1221652
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea
CID 59708654
4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide
CID 148642856
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzamide
CID 58396999
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 1254888
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid
CID 158424929
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide (CID 44526072) is 4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide is Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1-c1ccc(C(=O)Nc2ccncc2)cc1.
What is the InChIKey of 4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide?
The InChIKey is WUBOOYLZUWHAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O2/c1-16-2-7-20(34-26(37)35-21-8-9-24(28)23(15-21)27(29,30)31)14-22(16)17-3-5-18(6-4-17)25(36)33-19-10-12-32-13-11-19/h2-15H,1H3,(H,32,33,36)(H2,34,35,37).
What are the key properties of 4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide?
4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide has a molecular weight of 524.93 g/mol, XLogP of 7.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 44526072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).