tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate

C27H43F3N2O4 — CID 159251794

IUPACtert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCCCCOC(OCC)C(F)(F)C(c1ccc(F)cc1)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C27H43F3N2O4/c1-8-10-11-16-35-24(34-9-2)27(29,30)23(21-12-14-22(28)15-13-21)31-17-20(4)32(18-19(31)3)25(33)36-26(5,6)7/h12-15,19-20,23-24H,8-11,16-18H2,1-7H3/t19-,20+,23?,24?/m1/s1
InChIKeyKVJSGZJYWSNTIK-MYJYKVKASA-N
MW516.65 g/mol
LogP6.40
Rot. Bonds11

About tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 159251794) has the molecular formula C27H43F3N2O4 and a molecular weight of 516.65 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID159251794
Molecular FormulaC27H43F3N2O4
Molecular Weight516.65 g/mol
Exact Mass516.32
IUPAC Nametert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCCCCOC(OCC)C(F)(F)C(c1ccc(F)cc1)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C27H43F3N2O4/c1-8-10-11-16-35-24(34-9-2)27(29,30)23(21-12-14-22(28)15-13-21)31-17-20(4)32(18-19(31)3)25(33)36-26(5,6)7/h12-15,19-20,23-24H,8-11,16-18H2,1-7H3/t19-,20+,23?,24?/m1/s1
InChIKeyKVJSGZJYWSNTIK-MYJYKVKASA-N
XLogP6.40
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 146466489
tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate
CID 170445631
tert-butyl (2S,5S)-4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933156
tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
CID 170445601
tert-butyl (2S,5R)-4-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 170445617
tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933152
tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933144
tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 170445595
carbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate
CID 158948360
(2R,5R)-1-[2,2-difluoro-1-(4-fluorophenyl)-3-methoxypropyl]-2,5-dimethylpiperidine
CID 160634124
tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 169115328
tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate
CID 175111260

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate (CID 159251794) is tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate is CCCCCOC(OCC)C(F)(F)C(c1ccc(F)cc1)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1C.
What is the InChIKey of tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is KVJSGZJYWSNTIK-MYJYKVKASA-N. The full InChI is InChI=1S/C27H43F3N2O4/c1-8-10-11-16-35-24(34-9-2)27(29,30)23(21-12-14-22(28)15-13-21)31-17-20(4)32(18-19(31)3)25(33)36-26(5,6)7/h12-15,19-20,23-24H,8-11,16-18H2,1-7H3/t19-,20+,23?,24?/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 516.65 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-[3-ethoxy-2,2-difluoro-1-(4-fluorophenyl)-3-pentoxypropyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 159251794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).