tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate

C28H33F2N3O5 — CID 170737547

IUPACtert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate
SMILESCOc1ccc(CN2C(=O)CCN(c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4(F)F)cc3)C2=O)cc1
InChIInChI=1S/C28H33F2N3O5/c1-27(2,3)38-26(36)31-15-13-23(28(29,30)18-31)20-7-9-21(10-8-20)32-16-14-24(34)33(25(32)35)17-19-5-11-22(37-4)12-6-19/h5-12,23H,13-18H2,1-4H3
InChIKeyVPLIZEJOFHRMMM-UHFFFAOYSA-N
MW529.58 g/mol
LogP5.41
Rot. Bonds5

About tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate (PubChem CID 170737547) has the molecular formula C28H33F2N3O5 and a molecular weight of 529.58 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate
PubChem CID170737547
Molecular FormulaC28H33F2N3O5
Molecular Weight529.58 g/mol
Exact Mass529.24
IUPAC Nametert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate
SMILESCOc1ccc(CN2C(=O)CCN(c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4(F)F)cc3)C2=O)cc1
InChIInChI=1S/C28H33F2N3O5/c1-27(2,3)38-26(36)31-15-13-23(28(29,30)18-31)20-7-9-21(10-8-20)32-16-14-24(34)33(25(32)35)17-19-5-11-22(37-4)12-6-19/h5-12,23H,13-18H2,1-4H3
InChIKeyVPLIZEJOFHRMMM-UHFFFAOYSA-N
XLogP5.41
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175959321
tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 175959295
1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 166113645
tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 130271598
1-[4-(dimethoxymethyl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 170325554
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate
CID 164567779
tert-butyl 4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177364739
tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-8-methylimidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
CID 163400327
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[3.5]nonane-8-carboxylate
CID 171080628
tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate
CID 176612071
tert-butyl 2-[4-[1-[1-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperidin-4-yl]azetidin-3-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 177362762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate (CID 170737547) is tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate is COc1ccc(CN2C(=O)CCN(c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4(F)F)cc3)C2=O)cc1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate?
The InChIKey is VPLIZEJOFHRMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O5/c1-27(2,3)38-26(36)31-15-13-23(28(29,30)18-31)20-7-9-21(10-8-20)32-16-14-24(34)33(25(32)35)17-19-5-11-22(37-4)12-6-19/h5-12,23H,13-18H2,1-4H3.
What are the key properties of tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 529.58 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 170737547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).