tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C35H36FN3O4 — CID 156505723

IUPACtert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C35H36FN3O4/c1-35(2,3)43-34(40)39-20-18-27(19-21-39)28-14-15-30(29(36)22-28)37-31-16-17-32(41-23-25-10-6-4-7-11-25)38-33(31)42-24-26-12-8-5-9-13-26/h4-18,22,37H,19-21,23-24H2,1-3H3
InChIKeyVHLNJWSRYSNEMR-UHFFFAOYSA-N
MW581.69 g/mol
LogP8.15
Rot. Bonds9

About tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 156505723) has the molecular formula C35H36FN3O4 and a molecular weight of 581.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID156505723
Molecular FormulaC35H36FN3O4
Molecular Weight581.69 g/mol
Exact Mass581.27
IUPAC Nametert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C35H36FN3O4/c1-35(2,3)43-34(40)39-20-18-27(19-21-39)28-14-15-30(29(36)22-28)37-31-16-17-32(41-23-25-10-6-4-7-11-25)38-33(31)42-24-26-12-8-5-9-13-26/h4-18,22,37H,19-21,23-24H2,1-3H3
InChIKeyVHLNJWSRYSNEMR-UHFFFAOYSA-N
XLogP8.15
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 156505723) is tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VHLNJWSRYSNEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN3O4/c1-35(2,3)43-34(40)39-20-18-27(19-21-39)28-14-15-30(29(36)22-28)37-31-16-17-32(41-23-25-10-6-4-7-11-25)38-33(31)42-24-26-12-8-5-9-13-26/h4-18,22,37H,19-21,23-24H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 581.69 g/mol, XLogP of 8.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 156505723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).