tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate

C43H49F3N6O4 — CID 170629622

IUPACtert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC(CN4CCN(C(=O)OC(C)(C)C)C[C@@H]4C(F)(F)F)CC3)c21
InChIInChI=1S/C43H49F3N6O4/c1-42(2,3)56-41(53)52-25-24-51(36(27-52)43(44,45)46)26-30-20-22-50(23-21-30)35-17-11-16-33-38(48-49(4)39(33)35)34-18-19-37(54-28-31-12-7-5-8-13-31)47-40(34)55-29-32-14-9-6-10-15-32/h5-19,30,36H,20-29H2,1-4H3/t36-/m1/s1
InChIKeyPFDQVAKPYMCNMO-PSXMRANNSA-N
MW770.90 g/mol
LogP8.49
Rot. Bonds10

About tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 170629622) has the molecular formula C43H49F3N6O4 and a molecular weight of 770.90 g/mol. Its IUPAC name is tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID170629622
Molecular FormulaC43H49F3N6O4
Molecular Weight770.90 g/mol
Exact Mass770.38
IUPAC Nametert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC(CN4CCN(C(=O)OC(C)(C)C)C[C@@H]4C(F)(F)F)CC3)c21
InChIInChI=1S/C43H49F3N6O4/c1-42(2,3)56-41(53)52-25-24-51(36(27-52)43(44,45)46)26-30-20-22-50(23-21-30)35-17-11-16-33-38(48-49(4)39(33)35)34-18-19-37(54-28-31-12-7-5-8-13-31)47-40(34)55-29-32-14-9-6-10-15-32/h5-19,30,36H,20-29H2,1-4H3/t36-/m1/s1
InChIKeyPFDQVAKPYMCNMO-PSXMRANNSA-N
XLogP8.49
TPSA85.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.90
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate (CID 170629622) is tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC(CN4CCN(C(=O)OC(C)(C)C)C[C@@H]4C(F)(F)F)CC3)c21.
What is the InChIKey of tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is PFDQVAKPYMCNMO-PSXMRANNSA-N. The full InChI is InChI=1S/C43H49F3N6O4/c1-42(2,3)56-41(53)52-25-24-51(36(27-52)43(44,45)46)26-30-20-22-50(23-21-30)35-17-11-16-33-38(48-49(4)39(33)35)34-18-19-37(54-28-31-12-7-5-8-13-31)47-40(34)55-29-32-14-9-6-10-15-32/h5-19,30,36H,20-29H2,1-4H3/t36-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 770.90 g/mol, XLogP of 8.49, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 170629622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).