N-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide

C21H19F3N4O2 — CID 141148217

IUPACN-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide
SMILESCC(=O)Nc1cc(-c2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)c[nH]1
InChIInChI=1S/C21H19F3N4O2/c1-12-3-6-17(10-18(12)21(22,23)24)28-20(30)27-16-7-4-14(5-8-16)15-9-19(25-11-15)26-13(2)29/h3-11,25H,1-2H3,(H,26,29)(H2,27,28,30)
InChIKeyJOUGSHFCJMPATL-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.61
Rot. Bonds4

About N-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide

N-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide (PubChem CID 141148217) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide
PubChem CID141148217
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide
SMILESCC(=O)Nc1cc(-c2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)c[nH]1
InChIInChI=1S/C21H19F3N4O2/c1-12-3-6-17(10-18(12)21(22,23)24)28-20(30)27-16-7-4-14(5-8-16)15-9-19(25-11-15)26-13(2)29/h3-11,25H,1-2H3,(H,26,29)(H2,27,28,30)
InChIKeyJOUGSHFCJMPATL-UHFFFAOYSA-N
XLogP5.61
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide
CID 141148209
1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 115575822
5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid
CID 67213068
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
ethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]acetate
CID 60706555
1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 75457843
4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide
CID 44526072
1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea
CID 16777157
1-(3-chloro-4-methylphenyl)-3-(4-phenylphenyl)urea
CID 108866984
4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide
CID 63308876

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide?
The IUPAC name of N-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide (CID 141148217) is N-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide.
What is the SMILES notation for N-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide?
The canonical SMILES for N-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide is CC(=O)Nc1cc(-c2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)c[nH]1.
What is the InChIKey of N-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide?
The InChIKey is JOUGSHFCJMPATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-12-3-6-17(10-18(12)21(22,23)24)28-20(30)27-16-7-4-14(5-8-16)15-9-19(25-11-15)26-13(2)29/h3-11,25H,1-2H3,(H,26,29)(H2,27,28,30).
What are the key properties of N-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide?
N-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide has a molecular weight of 416.40 g/mol, XLogP of 5.61, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide is sourced from PubChem (CID 141148217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).