1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide

C16H12BrF3N4OS — CID 52725726

IUPAC1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C16H12BrF3N4OS/c1-8-6-12(9(2)24(8)11-5-3-4-10(17)7-11)13(25)21-15-23-22-14(26-15)16(18,19)20/h3-7H,1-2H3,(H,21,23,25)
InChIKeyMTWLXUATPKEXIP-UHFFFAOYSA-N
MW445.26 g/mol
LogP4.98
Rot. Bonds3

About 1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide

1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide (PubChem CID 52725726) has the molecular formula C16H12BrF3N4OS and a molecular weight of 445.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide
PubChem CID52725726
Molecular FormulaC16H12BrF3N4OS
Molecular Weight445.26 g/mol
Exact Mass443.99
IUPAC Name1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C16H12BrF3N4OS/c1-8-6-12(9(2)24(8)11-5-3-4-10(17)7-11)13(25)21-15-23-22-14(26-15)16(18,19)20/h3-7H,1-2H3,(H,21,23,25)
InChIKeyMTWLXUATPKEXIP-UHFFFAOYSA-N
XLogP4.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 52708985
1-(3-bromophenyl)-2,5-dimethyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrole-3-carboxamide
CID 55993941
5-bromo-2-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 2225350
1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55912306
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170910930
2-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077801
5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide
CID 92595661
N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 120508435
2-iodo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3386345
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
1-(3-bromophenyl)-2,5-dimethyl-N-piperidin-4-ylpyrrole-3-carboxamide
CID 119389561
1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
CID 119453392

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide (CID 52725726) is 1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide?
The InChIKey is MTWLXUATPKEXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N4OS/c1-8-6-12(9(2)24(8)11-5-3-4-10(17)7-11)13(25)21-15-23-22-14(26-15)16(18,19)20/h3-7H,1-2H3,(H,21,23,25).
What are the key properties of 1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide?
1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide has a molecular weight of 445.26 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 52725726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).