tert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate

C28H37ClFN3O3 — CID 69295805

IUPACtert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate
SMILESC[C@@H]1CN(C(=O)CC(CNC(=O)OC(C)(C)C)c2ccc(Cl)cc2)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C28H37ClFN3O3/c1-19-17-33(20(2)16-32(19)18-21-6-12-25(30)13-7-21)26(34)14-23(22-8-10-24(29)11-9-22)15-31-27(35)36-28(3,4)5/h6-13,19-20,23H,14-18H2,1-5H3,(H,31,35)/t19-,20+,23?/m1/s1
InChIKeyITWNKJOZWFGURS-ZCQKWSGTSA-N
MW518.07 g/mol
LogP5.60
Rot. Bonds7

About tert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate

tert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate (PubChem CID 69295805) has the molecular formula C28H37ClFN3O3 and a molecular weight of 518.07 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate
PubChem CID69295805
Molecular FormulaC28H37ClFN3O3
Molecular Weight518.07 g/mol
Exact Mass517.25
IUPAC Nametert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate
SMILESC[C@@H]1CN(C(=O)CC(CNC(=O)OC(C)(C)C)c2ccc(Cl)cc2)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C28H37ClFN3O3/c1-19-17-33(20(2)16-32(19)18-21-6-12-25(30)13-7-21)26(34)14-23(22-8-10-24(29)11-9-22)15-31-27(35)36-28(3,4)5/h6-13,19-20,23H,14-18H2,1-5H3,(H,31,35)/t19-,20+,23?/m1/s1
InChIKeyITWNKJOZWFGURS-ZCQKWSGTSA-N
XLogP5.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.07
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448660
N-((1S)-3-(4-(2-(4-chlorophenyl)-N-ethylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590633
N-((S)-1-(2-(1-((3R,4S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-4-carbonyl)piperidin-4-yl)-5-chlorophenyl)propyl)acetamide
CID 11555886
(S)-(1-Benzyl-2-{4-[bis-(4-fluoro-phenyl)-methyl]-piperazin-1-yl}-2-oxo-ethyl)-carbamic acid tert-butyl ester
CID 12017815
(R)-N-(1-(4-(4-Chlorophenyl)piperidin-1-yl)-3-methyl-1-oxobutan-2-yl)benzamide
CID 24758044
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 24758046
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide
CID 24758171
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide
CID 24758174
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 24758294
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide
CID 24758295
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-fluorophenyl)acetamide
CID 24758296
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-difluorobenzamide
CID 24758297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate (CID 69295805) is tert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate is C[C@@H]1CN(C(=O)CC(CNC(=O)OC(C)(C)C)c2ccc(Cl)cc2)[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate?
The InChIKey is ITWNKJOZWFGURS-ZCQKWSGTSA-N. The full InChI is InChI=1S/C28H37ClFN3O3/c1-19-17-33(20(2)16-32(19)18-21-6-12-25(30)13-7-21)26(34)14-23(22-8-10-24(29)11-9-22)15-31-27(35)36-28(3,4)5/h6-13,19-20,23H,14-18H2,1-5H3,(H,31,35)/t19-,20+,23?/m1/s1.
What are the key properties of tert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate?
tert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate has a molecular weight of 518.07 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 69295805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).