1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C18H18F3N3OS — CID 134077489

IUPAC1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1cscn1)N1CC2CN(Cc3ccc(C(F)(F)F)cc3)CC2C1
InChIInChI=1S/C18H18F3N3OS/c19-18(20,21)15-3-1-12(2-4-15)5-23-6-13-8-24(9-14(13)7-23)17(25)16-10-26-11-22-16/h1-4,10-11,13-14H,5-9H2
InChIKeyDHAFMNILRAYDLN-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.37
Rot. Bonds3

About 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 134077489) has the molecular formula C18H18F3N3OS and a molecular weight of 381.42 g/mol. Its IUPAC name is 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID134077489
Molecular FormulaC18H18F3N3OS
Molecular Weight381.42 g/mol
Exact Mass381.11
IUPAC Name1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1cscn1)N1CC2CN(Cc3ccc(C(F)(F)F)cc3)CC2C1
InChIInChI=1S/C18H18F3N3OS/c19-18(20,21)15-3-1-12(2-4-15)5-23-6-13-8-24(9-14(13)7-23)17(25)16-10-26-11-22-16/h1-4,10-11,13-14H,5-9H2
InChIKeyDHAFMNILRAYDLN-UHFFFAOYSA-N
XLogP3.37
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aR,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155824836
[(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 97402070
[4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperidin-1-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]methanone
CID 56962752
[(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021745
[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone
CID 67288177
3-phenyl-1-[5-(1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one
CID 131646389
(3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 52934029
[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 67288781
[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone
CID 134076373
(3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 57116775
[(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 97386153
N-[1-[1-[4-[4-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide
CID 56924983

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 134077489) is 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is O=C(c1cscn1)N1CC2CN(Cc3ccc(C(F)(F)F)cc3)CC2C1.
What is the InChIKey of 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is DHAFMNILRAYDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS/c19-18(20,21)15-3-1-12(2-4-15)5-23-6-13-8-24(9-14(13)7-23)17(25)16-10-26-11-22-16/h1-4,10-11,13-14H,5-9H2.
What are the key properties of 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 381.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 134077489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).