tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate

C38H42F2N4O4 — CID 170185726

IUPACtert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CC(Nc3cc(F)c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)c(F)c3)C2)CC1
InChIInChI=1S/C38H42F2N4O4/c1-38(2,3)48-37(45)44-18-16-43(17-19-44)30-20-28(21-30)41-29-22-32(39)35(33(40)23-29)31-14-15-34(46-24-26-10-6-4-7-11-26)42-36(31)47-25-27-12-8-5-9-13-27/h4-15,22-23,28,30,41H,16-21,24-25H2,1-3H3
InChIKeyJSDRIOUHAGVUHV-UHFFFAOYSA-N
MW656.77 g/mol
LogP7.68
Rot. Bonds10

About tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate

tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate (PubChem CID 170185726) has the molecular formula C38H42F2N4O4 and a molecular weight of 656.77 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate
PubChem CID170185726
Molecular FormulaC38H42F2N4O4
Molecular Weight656.77 g/mol
Exact Mass656.32
IUPAC Nametert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CC(Nc3cc(F)c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)c(F)c3)C2)CC1
InChIInChI=1S/C38H42F2N4O4/c1-38(2,3)48-37(45)44-18-16-43(17-19-44)30-20-28(21-30)41-29-22-32(39)35(33(40)23-29)31-14-15-34(46-24-26-10-6-4-7-11-26)42-36(31)47-25-27-12-8-5-9-13-27/h4-15,22-23,28,30,41H,16-21,24-25H2,1-3H3
InChIKeyJSDRIOUHAGVUHV-UHFFFAOYSA-N
XLogP7.68
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.77
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid
CID 171586591
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
CID 166169038
tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate
CID 178100422
tert-butyl 4-[3-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperazine-1-carboxylate
CID 170625591
tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate
CID 170615125
tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate
CID 171431395
tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166112889
3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine
CID 168874490
tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate
CID 156508191

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate (CID 170185726) is tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CC(Nc3cc(F)c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)c(F)c3)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate?
The InChIKey is JSDRIOUHAGVUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2N4O4/c1-38(2,3)48-37(45)44-18-16-43(17-19-44)30-20-28(21-30)41-29-22-32(39)35(33(40)23-29)31-14-15-34(46-24-26-10-6-4-7-11-26)42-36(31)47-25-27-12-8-5-9-13-27/h4-15,22-23,28,30,41H,16-21,24-25H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate has a molecular weight of 656.77 g/mol, XLogP of 7.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate is sourced from PubChem (CID 170185726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).