tert-butyl (2R)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate

C31H31F6N5O4S — CID 137028872

IUPACtert-butyl (2R)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate
SMILESCOC[C@H]1CN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H31F6N5O4S/c1-29(2,3)46-28(44)42-10-9-41(15-21(42)16-45-4)27-39-26(43)25(47-27)22(17-6-8-24-19(11-17)14-38-40-24)12-18-5-7-20(30(32,33)34)13-23(18)31(35,36)37/h5-8,11,13-14,21,43H,9-10,12,15-16H2,1-4H3/t21-/m1/s1
InChIKeyCHKZLYPFTIUKCM-OAQYLSRUSA-N
MW683.68 g/mol
LogP5.37
Rot. Bonds6

About tert-butyl (2R)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate (PubChem CID 137028872) has the molecular formula C31H31F6N5O4S and a molecular weight of 683.68 g/mol. Its IUPAC name is tert-butyl (2R)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate
PubChem CID137028872
Molecular FormulaC31H31F6N5O4S
Molecular Weight683.68 g/mol
Exact Mass683.20
IUPAC Nametert-butyl (2R)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate
SMILESCOC[C@H]1CN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H31F6N5O4S/c1-29(2,3)46-28(44)42-10-9-41(15-21(42)16-45-4)27-39-26(43)25(47-27)22(17-6-8-24-19(11-17)14-38-40-24)12-18-5-7-20(30(32,33)34)13-23(18)31(35,36)37/h5-8,11,13-14,21,43H,9-10,12,15-16H2,1-4H3/t21-/m1/s1
InChIKeyCHKZLYPFTIUKCM-OAQYLSRUSA-N
XLogP5.37
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.68
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate (CID 137028872) is tert-butyl (2R)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate is COC[C@H]1CN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate?
The InChIKey is CHKZLYPFTIUKCM-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H31F6N5O4S/c1-29(2,3)46-28(44)42-10-9-41(15-21(42)16-45-4)27-39-26(43)25(47-27)22(17-6-8-24-19(11-17)14-38-40-24)12-18-5-7-20(30(32,33)34)13-23(18)31(35,36)37/h5-8,11,13-14,21,43H,9-10,12,15-16H2,1-4H3/t21-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate?
tert-butyl (2R)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate has a molecular weight of 683.68 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 137028872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).