tert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate

C30H43ClF3N3O5Si — CID 174090339

IUPACtert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate
SMILESC=C(/C=C(F)\C(Cl)=C(/F)c1c(C(N)=O)ccc(OCCO[Si](C)(C)C(C)(C)C)c1F)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H43ClF3N3O5Si/c1-19(36-12-14-37(15-13-36)28(39)42-29(2,3)4)18-21(32)24(31)26(34)23-20(27(35)38)10-11-22(25(23)33)40-16-17-41-43(8,9)30(5,6)7/h10-11,18H,1,12-17H2,2-9H3,(H2,35,38)/b21-18+,26-24+
InChIKeyVUOOALZTHNMTNE-XCBKGGNPSA-N
MW646.22 g/mol
LogP7.12
Rot. Bonds10

About tert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate

tert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate (PubChem CID 174090339) has the molecular formula C30H43ClF3N3O5Si and a molecular weight of 646.22 g/mol. Its IUPAC name is tert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate
PubChem CID174090339
Molecular FormulaC30H43ClF3N3O5Si
Molecular Weight646.22 g/mol
Exact Mass645.26
IUPAC Nametert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate
SMILESC=C(/C=C(F)\C(Cl)=C(/F)c1c(C(N)=O)ccc(OCCO[Si](C)(C)C(C)(C)C)c1F)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H43ClF3N3O5Si/c1-19(36-12-14-37(15-13-36)28(39)42-29(2,3)4)18-21(32)24(31)26(34)23-20(27(35)38)10-11-22(25(23)33)40-16-17-41-43(8,9)30(5,6)7/h10-11,18H,1,12-17H2,2-9H3,(H2,35,38)/b21-18+,26-24+
InChIKeyVUOOALZTHNMTNE-XCBKGGNPSA-N
XLogP7.12
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.22
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
CID 174090232
tert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
CID 174090290
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-carbamoyl-5-chloro-3-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate
CID 177334721
tert-butyl 4-[2-(2-fluoro-3-hydroxyphenoxy)ethoxy]piperidine-1-carboxylate
CID 171083364
5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-chloro-2-methylbenzamide
CID 68604698
tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 146327995
tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate
CID 53252484
tert-butyl (3R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-fluoropiperidine-1-carboxylate
CID 175554462
tert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide
CID 143593981
tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58073960
tert-butyl 4-[2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 171081523
tert-butyl 4-[3-[(E)-benzylideneamino]oxy-6-[tert-butyl(dimethyl)silyl]oxyhexyl]-1,4-diazepane-1-carboxylate
CID 168819617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate (CID 174090339) is tert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate is C=C(/C=C(F)\C(Cl)=C(/F)c1c(C(N)=O)ccc(OCCO[Si](C)(C)C(C)(C)C)c1F)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate?
The InChIKey is VUOOALZTHNMTNE-XCBKGGNPSA-N. The full InChI is InChI=1S/C30H43ClF3N3O5Si/c1-19(36-12-14-37(15-13-36)28(39)42-29(2,3)4)18-21(32)24(31)26(34)23-20(27(35)38)10-11-22(25(23)33)40-16-17-41-43(8,9)30(5,6)7/h10-11,18H,1,12-17H2,2-9H3,(H2,35,38)/b21-18+,26-24+.
What are the key properties of tert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate has a molecular weight of 646.22 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 174090339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).