tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate

C24H27F3N4O2 — CID 171615105

IUPACtert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc21
InChIInChI=1S/C24H27F3N4O2/c1-23(2,3)33-22(32)31-21-14-19(5-4-16(21)15-28-31)29-18-6-8-20(9-7-18)30-12-10-17(11-13-30)24(25,26)27/h4-9,14-15,17,29H,10-13H2,1-3H3
InChIKeyKZDFGOVLJUNPTP-UHFFFAOYSA-N
MW460.50 g/mol
LogP6.34
Rot. Bonds3

About tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate

tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate (PubChem CID 171615105) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate
PubChem CID171615105
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Nametert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc21
InChIInChI=1S/C24H27F3N4O2/c1-23(2,3)33-22(32)31-21-14-19(5-4-16(21)15-28-31)29-18-6-8-20(9-7-18)30-12-10-17(11-13-30)24(25,26)27/h4-9,14-15,17,29H,10-13H2,1-3H3
InChIKeyKZDFGOVLJUNPTP-UHFFFAOYSA-N
XLogP6.34
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]indazol-5-amine
CID 167300671
tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate
CID 143370581
tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen
CID 143370372
2-amino-N-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]benzamide
CID 167299959
N-phenyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 166061952
tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate
CID 54533813
2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one
CID 167300444
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
tert-butyl 4-(1-methylindazol-6-yl)piperazine-1-carboxylate;ethane
CID 142622902
1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one
CID 167300242
2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde
CID 167300445
tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate
CID 97056352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate (CID 171615105) is tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc21.
What is the InChIKey of tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate?
The InChIKey is KZDFGOVLJUNPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-23(2,3)33-22(32)31-21-14-19(5-4-16(21)15-28-31)29-18-6-8-20(9-7-18)30-12-10-17(11-13-30)24(25,26)27/h4-9,14-15,17,29H,10-13H2,1-3H3.
What are the key properties of tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate?
tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate has a molecular weight of 460.50 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate is sourced from PubChem (CID 171615105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).