ethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate

C19H23ClF3NO3 — CID 45201786

IUPACethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C19H23ClF3NO3/c1-2-27-17(26)18(12-14-5-3-6-15(20)11-14)8-4-10-24(13-18)16(25)7-9-19(21,22)23/h3,5-6,11H,2,4,7-10,12-13H2,1H3
InChIKeySJPYWPONXWFDNT-UHFFFAOYSA-N
MW405.84 g/mol
LogP4.40
Rot. Bonds6

About ethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate

ethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate (PubChem CID 45201786) has the molecular formula C19H23ClF3NO3 and a molecular weight of 405.84 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate
PubChem CID45201786
Molecular FormulaC19H23ClF3NO3
Molecular Weight405.84 g/mol
Exact Mass405.13
IUPAC Nameethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C19H23ClF3NO3/c1-2-27-17(26)18(12-14-5-3-6-15(20)11-14)8-4-10-24(13-18)16(25)7-9-19(21,22)23/h3,5-6,11H,2,4,7-10,12-13H2,1H3
InChIKeySJPYWPONXWFDNT-UHFFFAOYSA-N
XLogP4.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-(3-chlorobenzyl)-1-[3-(methylthio)propanoyl]-3-piperidinecarboxylate
CID 23723394
Ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-3-carboxylate
CID 2963116
(3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid 5-phenyl-pentyl ester
CID 11475055
Ethyl 1'-acetyl-3-(3-chlorobenzyl)-1,4'-bipiperidine-3-carboxylate
CID 16187213
Ethyl 3-(3-chlorobenzyl)-1-(3-methoxypropanoyl)-3-piperidinecarboxylate
CID 16190508
4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid 5-phenyl-pentyl ester
CID 44291043
4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid 3-phenyl-propyl ester
CID 44291162
4-(4-Chloro-phenyl)-1-(3-fluoro-propyl)-piperidine-3-carboxylic acid methyl ester
CID 44337768
Ethyl 1-(3-chlorobenzoyl)-3-methylpiperidine-3-carboxylate
CID 49790829
Ethyl 3-(3-chlorobenzyl)-1-(2-hydroxyethyl)piperidine-3-carboxylate
CID 16188310
Ethyl 3-(3-chlorobenzyl)-1-pent-4-enoylpiperidine-3-carboxylate
CID 23724063
Ethyl 3-benzyl-1-(3-methyl-2-butenoyl)-3-piperidinecarboxylate
CID 23724078

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate (CID 45201786) is ethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate?
The InChIKey is SJPYWPONXWFDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3NO3/c1-2-27-17(26)18(12-14-5-3-6-15(20)11-14)8-4-10-24(13-18)16(25)7-9-19(21,22)23/h3,5-6,11H,2,4,7-10,12-13H2,1H3.
What are the key properties of ethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate?
ethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate has a molecular weight of 405.84 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate is sourced from PubChem (CID 45201786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).