tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate

C29H33F2N3O2 — CID 86725376

IUPACtert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)c(N(Cc3ccccc3)Cc3ccccc3)cc2F)CC1
InChIInChI=1S/C29H33F2N3O2/c1-29(2,3)36-28(35)33-16-14-32(15-17-33)26-18-25(31)27(19-24(26)30)34(20-22-10-6-4-7-11-22)21-23-12-8-5-9-13-23/h4-13,18-19H,14-17,20-21H2,1-3H3
InChIKeyZPOGROGGNYJBLL-UHFFFAOYSA-N
MW493.60 g/mol
LogP6.23
Rot. Bonds6

About tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate (PubChem CID 86725376) has the molecular formula C29H33F2N3O2 and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate
PubChem CID86725376
Molecular FormulaC29H33F2N3O2
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Nametert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)c(N(Cc3ccccc3)Cc3ccccc3)cc2F)CC1
InChIInChI=1S/C29H33F2N3O2/c1-29(2,3)36-28(35)33-16-14-32(15-17-33)26-18-25(31)27(19-24(26)30)34(20-22-10-6-4-7-11-22)21-23-12-8-5-9-13-23/h4-13,18-19H,14-17,20-21H2,1-3H3
InChIKeyZPOGROGGNYJBLL-UHFFFAOYSA-N
XLogP6.23
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate
CID 129320067
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
CID 146468049
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate
CID 170041294
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate
CID 146551002
tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 54399053
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate (CID 86725376) is tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)c(N(Cc3ccccc3)Cc3ccccc3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate?
The InChIKey is ZPOGROGGNYJBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O2/c1-29(2,3)36-28(35)33-16-14-32(15-17-33)26-18-25(31)27(19-24(26)30)34(20-22-10-6-4-7-11-22)21-23-12-8-5-9-13-23/h4-13,18-19H,14-17,20-21H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 86725376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).