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

C40H44F3N5O5 — CID 170320805

IUPACtert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(OCCCN3CCN(C(=O)OC(C)(C)C)CC3C(F)(F)F)cc21
InChIInChI=1S/C40H44F3N5O5/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/h5-10,12-19,24,34H,11,20-23,25-27H2,1-4H3
InChIKeySCTCOOFJJOLZDO-UHFFFAOYSA-N
MW731.82 g/mol
LogP8.05
Rot. Bonds12

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-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 170320805) has the molecular formula C40H44F3N5O5 and a molecular weight of 731.82 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.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID170320805
Molecular FormulaC40H44F3N5O5
Molecular Weight731.82 g/mol
Exact Mass731.33
IUPAC Nametert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(OCCCN3CCN(C(=O)OC(C)(C)C)CC3C(F)(F)F)cc21
InChIInChI=1S/C40H44F3N5O5/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/h5-10,12-19,24,34H,11,20-23,25-27H2,1-4H3
InChIKeySCTCOOFJJOLZDO-UHFFFAOYSA-N
XLogP8.05
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.82
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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?
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 (CID 170320805) is tert-butyl 4-[3-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-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?
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 is 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?
The InChIKey is SCTCOOFJJOLZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F3N5O5/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/h5-10,12-19,24,34H,11,20-23,25-27H2,1-4H3.
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-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 731.82 g/mol, XLogP of 8.05, 12 rotatable bonds, 0 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 170320805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).