4-[2-[[5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

C22H14F4N4O2S — CID 112832604

IUPAC4-[2-[[5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2csc(NC(=O)c3cc(F)ccc3-c3cccc(C(F)(F)F)c3)n2)c[nH]1
InChIInChI=1S/C22H14F4N4O2S/c23-14-4-5-15(11-2-1-3-13(6-11)22(24,25)26)16(8-14)20(32)30-21-29-18(10-33-21)12-7-17(19(27)31)28-9-12/h1-10,28H,(H2,27,31)(H,29,30,32)
InChIKeyKGDKCVHTZPROGK-UHFFFAOYSA-N
MW474.44 g/mol
LogP5.31
Rot. Bonds5

About 4-[2-[[5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

4-[2-[[5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 112832604) has the molecular formula C22H14F4N4O2S and a molecular weight of 474.44 g/mol. Its IUPAC name is 4-[2-[[5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID112832604
Molecular FormulaC22H14F4N4O2S
Molecular Weight474.44 g/mol
Exact Mass474.08
IUPAC Name4-[2-[[5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2csc(NC(=O)c3cc(F)ccc3-c3cccc(C(F)(F)F)c3)n2)c[nH]1
InChIInChI=1S/C22H14F4N4O2S/c23-14-4-5-15(11-2-1-3-13(6-11)22(24,25)26)16(8-14)20(32)30-21-29-18(10-33-21)12-7-17(19(27)31)28-9-12/h1-10,28H,(H2,27,31)(H,29,30,32)
InChIKeyKGDKCVHTZPROGK-UHFFFAOYSA-N
XLogP5.31
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.44
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37139611
4-[2-[(2-methoxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37141646
4-[2-[(3-hydroxynaphthalene-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 38151212
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 46603699
4-[2-[(5-chloro-2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 30710663
4-[2-[(3-iodobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 30710642
4-[2-[(5-bromo-2-chlorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 30658540
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 134053387
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 78845131
N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]thiadiazole-5-carboxamide
CID 47061239
2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 86705207
4-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 46539593

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (CID 112832604) is 4-[2-[[5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is NC(=O)c1cc(-c2csc(NC(=O)c3cc(F)ccc3-c3cccc(C(F)(F)F)c3)n2)c[nH]1.
What is the InChIKey of 4-[2-[[5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is KGDKCVHTZPROGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N4O2S/c23-14-4-5-15(11-2-1-3-13(6-11)22(24,25)26)16(8-14)20(32)30-21-29-18(10-33-21)12-7-17(19(27)31)28-9-12/h1-10,28H,(H2,27,31)(H,29,30,32).
What are the key properties of 4-[2-[[5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
4-[2-[[5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 112832604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).