benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate

C24H20F3N3O2S — CID 67216859

IUPACbenzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(c2csc(-c3cccc(C(F)(F)F)c3)n2)C2NCC=C21
InChIInChI=1S/C24H20F3N3O2S/c25-24(26,27)17-8-4-7-16(11-17)22-29-19(14-33-22)18-12-30(20-9-10-28-21(18)20)23(31)32-13-15-5-2-1-3-6-15/h1-9,11,14,18,21,28H,10,12-13H2
InChIKeySTFIIQNPBTYWOG-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.42
Rot. Bonds4

About benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 67216859) has the molecular formula C24H20F3N3O2S and a molecular weight of 471.50 g/mol. Its IUPAC name is benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID67216859
Molecular FormulaC24H20F3N3O2S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC Namebenzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(c2csc(-c3cccc(C(F)(F)F)c3)n2)C2NCC=C21
InChIInChI=1S/C24H20F3N3O2S/c25-24(26,27)17-8-4-7-16(11-17)22-29-19(14-33-22)18-12-30(20-9-10-28-21(18)20)23(31)32-13-15-5-2-1-3-6-15/h1-9,11,14,18,21,28H,10,12-13H2
InChIKeySTFIIQNPBTYWOG-UHFFFAOYSA-N
XLogP5.42
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-benzyl 1-(2-phenylthiazol-4-yl)-5-(sulfamoylamino)pentylcarbamate
CID 44572560
(S)-benzyl 1-(4-phenylthiazol-2-yl)-5-(sulfamoylamino)pentylcarbamate
CID 44572559
(3,4-Difluorophenyl)-[4-[3-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]methanamine
CID 49792491
N-[[4-[3-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]-phenylmethyl]acetamide
CID 49778408
N-[(3-fluorophenyl)-[4-[3-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide
CID 49786240
N-[(3,4-difluorophenyl)-[4-[3-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide
CID 49790082
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-isopropenyl-1,3-thiazol-4-yl)-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
CID 11505288
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-(1-methoxyethyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11578081
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-isopropenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
CID 11714107
benzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate
CID 25217631
benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 53236261
benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 53236496

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate (CID 67216859) is benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate is O=C(OCc1ccccc1)N1CC(c2csc(-c3cccc(C(F)(F)F)c3)n2)C2NCC=C21.
What is the InChIKey of benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is STFIIQNPBTYWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2S/c25-24(26,27)17-8-4-7-16(11-17)22-29-19(14-33-22)18-12-30(20-9-10-28-21(18)20)23(31)32-13-15-5-2-1-3-6-15/h1-9,11,14,18,21,28H,10,12-13H2.
What are the key properties of benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 471.50 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 67216859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).