5-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid

C19H21F4N3O4S2 — CID 155862496

IUPAC5-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3CN(Cc4ccc(F)cc4)CC3S2(=O)=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20FN3O2S2.C2HF3O2/c1-12-19-16(11-24-12)9-21-8-14-7-20(10-17(14)25(21,22)23)6-13-2-4-15(18)5-3-13;3-2(4,5)1(6)7/h2-5,11,14,17H,6-10H2,1H3;(H,6,7)
InChIKeyQSWFJOKLYFGJNN-UHFFFAOYSA-N
MW495.52 g/mol
LogP2.87
Rot. Bonds4

About 5-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid

5-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155862496) has the molecular formula C19H21F4N3O4S2 and a molecular weight of 495.52 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155862496
Molecular FormulaC19H21F4N3O4S2
Molecular Weight495.52 g/mol
Exact Mass495.09
IUPAC Name5-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3CN(Cc4ccc(F)cc4)CC3S2(=O)=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20FN3O2S2.C2HF3O2/c1-12-19-16(11-24-12)9-21-8-14-7-20(10-17(14)25(21,22)23)6-13-2-4-15(18)5-3-13;3-2(4,5)1(6)7/h2-5,11,14,17H,6-10H2,1H3;(H,6,7)
InChIKeyQSWFJOKLYFGJNN-UHFFFAOYSA-N
XLogP2.87
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155845880
(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171694884
4-[(4-chlorophenyl)methyl]-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
CID 155863104
4-[(4-ethylphenyl)methyl]-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
CID 155833670
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655
(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 127023931
1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 118747161
4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride
CID 120661028
7-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155831402
(2S,3S)-2-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-3-ol
CID 155990745
(3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124804804
(3aR,8aR)-6-[(3-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155855177

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid (CID 155862496) is 5-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC3CN(Cc4ccc(F)cc4)CC3S2(=O)=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is QSWFJOKLYFGJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S2.C2HF3O2/c1-12-19-16(11-24-12)9-21-8-14-7-20(10-17(14)25(21,22)23)6-13-2-4-15(18)5-3-13;3-2(4,5)1(6)7/h2-5,11,14,17H,6-10H2,1H3;(H,6,7).
What are the key properties of 5-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid?
5-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 495.52 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).