5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid

C28H23Cl2F3N4O4S — CID 175138504

IUPAC5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
SMILESCC=C(C=O)c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCN(C(=O)O)C4C3)s2)cc1Cl
InChIInChI=1S/C28H23Cl2F3N4O4S/c1-2-14(13-38)22-19(29)9-17(10-20(22)30)24(39)35-26-34-23(15-4-3-5-18(8-15)28(31,32)33)25(42-26)36-11-16-6-7-37(27(40)41)21(16)12-36/h2-5,8-10,13,16,21H,6-7,11-12H2,1H3,(H,40,41)(H,34,35,39)
InChIKeyYIXKQKLZHPNGRU-UHFFFAOYSA-N
MW639.48 g/mol
LogP7.18
Rot. Bonds6

About 5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid

5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid (PubChem CID 175138504) has the molecular formula C28H23Cl2F3N4O4S and a molecular weight of 639.48 g/mol. Its IUPAC name is 5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
PubChem CID175138504
Molecular FormulaC28H23Cl2F3N4O4S
Molecular Weight639.48 g/mol
Exact Mass638.08
IUPAC Name5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
SMILESCC=C(C=O)c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCN(C(=O)O)C4C3)s2)cc1Cl
InChIInChI=1S/C28H23Cl2F3N4O4S/c1-2-14(13-38)22-19(29)9-17(10-20(22)30)24(39)35-26-34-23(15-4-3-5-18(8-15)28(31,32)33)25(42-26)36-11-16-6-7-37(27(40)41)21(16)12-36/h2-5,8-10,13,16,21H,6-7,11-12H2,1H3,(H,40,41)(H,34,35,39)
InChIKeyYIXKQKLZHPNGRU-UHFFFAOYSA-N
XLogP7.18
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.48
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 175140509
(E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
CID 163527965
(E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid
CID 142988818
ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 59318106
(E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclopentyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid;(E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-[1-(3,3-difluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid;(E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid;(E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-methylcyclopentyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 162220186
N-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 129016624
4-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-5-carboxylic acid
CID 87633596
2-[1-[3-chloro-5-[[4-(3-chlorosulfanylphenyl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid
CID 87519973
N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide
CID 66551224
methyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate
CID 129016538
4-methyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]benzamide
CID 16947634
4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 87739957

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid?
The IUPAC name of 5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid (CID 175138504) is 5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid.
What is the SMILES notation for 5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid?
The canonical SMILES for 5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid is CC=C(C=O)c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCN(C(=O)O)C4C3)s2)cc1Cl.
What is the InChIKey of 5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid?
The InChIKey is YIXKQKLZHPNGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2F3N4O4S/c1-2-14(13-38)22-19(29)9-17(10-20(22)30)24(39)35-26-34-23(15-4-3-5-18(8-15)28(31,32)33)25(42-26)36-11-16-6-7-37(27(40)41)21(16)12-36/h2-5,8-10,13,16,21H,6-7,11-12H2,1H3,(H,40,41)(H,34,35,39).
What are the key properties of 5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid?
5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid has a molecular weight of 639.48 g/mol, XLogP of 7.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid is sourced from PubChem (CID 175138504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).