tert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate

C53H67F6N7O8 — CID 170320923

IUPACtert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCO)C(C(F)(F)F)C1.Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(OCCCN3CCN(C(=O)OC(C)(C)C)CC3C(F)(F)F)cc21
InChIInChI=1S/C40H44F3N5O5.C13H23F3N2O3/c1-39(2,3)53-38(49)48-22-21-47(34(25-48)40(41,42)43)20-11-23-50-30-16-17-31-33(24-30)46(4)45-36(31)32-18-19-35(51-26-28-12-7-5-8-13-28)44-37(32)52-27-29-14-9-6-10-15-29;1-12(2,3)21-11(20)18-7-6-17(5-4-8-19)10(9-18)13(14,15)16/h5-10,12-19,24,34H,11,20-23,25-27H2,1-4H3;10,19H,4-9H2,1-3H3
InChIKeyFJVGYMKQJAFMGD-UHFFFAOYSA-N
MW1044.15 g/mol
LogP9.90
Rot. Bonds15

About tert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 170320923) has the molecular formula C53H67F6N7O8 and a molecular weight of 1044.15 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID170320923
Molecular FormulaC53H67F6N7O8
Molecular Weight1044.15 g/mol
Exact Mass1043.50
IUPAC Nametert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCO)C(C(F)(F)F)C1.Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(OCCCN3CCN(C(=O)OC(C)(C)C)CC3C(F)(F)F)cc21
InChIInChI=1S/C40H44F3N5O5.C13H23F3N2O3/c1-39(2,3)53-38(49)48-22-21-47(34(25-48)40(41,42)43)20-11-23-50-30-16-17-31-33(24-30)46(4)45-36(31)32-18-19-35(51-26-28-12-7-5-8-13-28)44-37(32)52-27-29-14-9-6-10-15-29;1-12(2,3)21-11(20)18-7-6-17(5-4-8-19)10(9-18)13(14,15)16/h5-10,12-19,24,34H,11,20-23,25-27H2,1-4H3;10,19H,4-9H2,1-3H3
InChIKeyFJVGYMKQJAFMGD-UHFFFAOYSA-N
XLogP9.90
TPSA144.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.15
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate (CID 170320923) is tert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCO)C(C(F)(F)F)C1.Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(OCCCN3CCN(C(=O)OC(C)(C)C)CC3C(F)(F)F)cc21.
What is the InChIKey of tert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is FJVGYMKQJAFMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F3N5O5.C13H23F3N2O3/c1-39(2,3)53-38(49)48-22-21-47(34(25-48)40(41,42)43)20-11-23-50-30-16-17-31-33(24-30)46(4)45-36(31)32-18-19-35(51-26-28-12-7-5-8-13-28)44-37(32)52-27-29-14-9-6-10-15-29;1-12(2,3)21-11(20)18-7-6-17(5-4-8-19)10(9-18)13(14,15)16/h5-10,12-19,24,34H,11,20-23,25-27H2,1-4H3;10,19H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 1044.15 g/mol, XLogP of 9.90, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 170320923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).