2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate

C19H27ClF2N2O3Si — CID 151425927

IUPAC2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate
SMILESC[Si](C)(C)CCOC(=O)N1CCC(N(Cc2ccc(F)cc2F)C(=O)Cl)CC1
InChIInChI=1S/C19H27ClF2N2O3Si/c1-28(2,3)11-10-27-19(26)23-8-6-16(7-9-23)24(18(20)25)13-14-4-5-15(21)12-17(14)22/h4-5,12,16H,6-11,13H2,1-3H3
InChIKeyPBMVJZHBMFQVFL-UHFFFAOYSA-N
MW432.97 g/mol
LogP5.06
Rot. Bonds6

About 2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate

2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate (PubChem CID 151425927) has the molecular formula C19H27ClF2N2O3Si and a molecular weight of 432.97 g/mol. Its IUPAC name is 2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate
PubChem CID151425927
Molecular FormulaC19H27ClF2N2O3Si
Molecular Weight432.97 g/mol
Exact Mass432.14
IUPAC Name2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate
SMILESC[Si](C)(C)CCOC(=O)N1CCC(N(Cc2ccc(F)cc2F)C(=O)Cl)CC1
InChIInChI=1S/C19H27ClF2N2O3Si/c1-28(2,3)11-10-27-19(26)23-8-6-16(7-9-23)24(18(20)25)13-14-4-5-15(21)12-17(14)22/h4-5,12,16H,6-11,13H2,1-3H3
InChIKeyPBMVJZHBMFQVFL-UHFFFAOYSA-N
XLogP5.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.97
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(2-fluorobenzyl)-1-piperazinecarboxylate
CID 782970
Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
Cambridge id 5432181
CID 783754
Cambridge id 5422314
CID 782541
Ethyl 4-[(3-fluorophenyl)methyl]piperazine-1-carboxylate
CID 783641
2-methylpropyl (6R)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164666231
Ethyl4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate
CID 743394
Ethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 1044024
Ethyl 4-(2,5-difluorobenzyl)-1-piperazinecarboxylate
CID 2845349
O-tert-butyl N-(4-fluorobenzyl)-N-(1-acetylpiperidin-4-yl)carbamate
CID 9841338
Ethyl 4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 10404295

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate (CID 151425927) is 2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate is C[Si](C)(C)CCOC(=O)N1CCC(N(Cc2ccc(F)cc2F)C(=O)Cl)CC1.
What is the InChIKey of 2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate?
The InChIKey is PBMVJZHBMFQVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClF2N2O3Si/c1-28(2,3)11-10-27-19(26)23-8-6-16(7-9-23)24(18(20)25)13-14-4-5-15(21)12-17(14)22/h4-5,12,16H,6-11,13H2,1-3H3.
What are the key properties of 2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate?
2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate has a molecular weight of 432.97 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 151425927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).