benzyl 2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyrrolidine-1-carboxylate

C28H31F3N6O3S — CID 22028790

IUPACbenzyl 2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyrrolidine-1-carboxylate
SMILESO=C(C1CC(N2CCN(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)CN1C(=O)OCc1ccccc1)N1CCSC1
InChIInChI=1S/C28H31F3N6O3S/c29-28(30,31)20-6-7-22-23(14-20)33-26(32-22)35-10-8-34(9-11-35)21-15-24(25(38)36-12-13-41-18-36)37(16-21)27(39)40-17-19-4-2-1-3-5-19/h1-7,14,21,24H,8-13,15-18H2,(H,32,33)
InChIKeyLOUZWPARORGOGY-UHFFFAOYSA-N
MW588.66 g/mol
LogP4.02
Rot. Bonds5

About benzyl 2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyrrolidine-1-carboxylate

benzyl 2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 22028790) has the molecular formula C28H31F3N6O3S and a molecular weight of 588.66 g/mol. Its IUPAC name is benzyl 2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyrrolidine-1-carboxylate
PubChem CID22028790
Molecular FormulaC28H31F3N6O3S
Molecular Weight588.66 g/mol
Exact Mass588.21
IUPAC Namebenzyl 2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyrrolidine-1-carboxylate
SMILESO=C(C1CC(N2CCN(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)CN1C(=O)OCc1ccccc1)N1CCSC1
InChIInChI=1S/C28H31F3N6O3S/c29-28(30,31)20-6-7-22-23(14-20)33-26(32-22)35-10-8-34(9-11-35)21-15-24(25(38)36-12-13-41-18-36)37(16-21)27(39)40-17-19-4-2-1-3-5-19/h1-7,14,21,24H,8-13,15-18H2,(H,32,33)
InChIKeyLOUZWPARORGOGY-UHFFFAOYSA-N
XLogP4.02
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyrrolidine-1-carboxylate (CID 22028790) is benzyl 2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyrrolidine-1-carboxylate is O=C(C1CC(N2CCN(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)CN1C(=O)OCc1ccccc1)N1CCSC1.
What is the InChIKey of benzyl 2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is LOUZWPARORGOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O3S/c29-28(30,31)20-6-7-22-23(14-20)33-26(32-22)35-10-8-34(9-11-35)21-15-24(25(38)36-12-13-41-18-36)37(16-21)27(39)40-17-19-4-2-1-3-5-19/h1-7,14,21,24H,8-13,15-18H2,(H,32,33).
What are the key properties of benzyl 2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyrrolidine-1-carboxylate?
benzyl 2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 588.66 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22028790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).