methyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate

C22H25F2NO2 — CID 21019974

IUPACmethyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1CCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H25F2NO2/c1-27-22(26)21-4-2-3-14-25(21)15-13-20(16-5-9-18(23)10-6-16)17-7-11-19(24)12-8-17/h5-12,20-21H,2-4,13-15H2,1H3
InChIKeyDJHBKEPFZLAWON-UHFFFAOYSA-N
MW373.44 g/mol
LogP4.51
Rot. Bonds6

About methyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate

methyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate (PubChem CID 21019974) has the molecular formula C22H25F2NO2 and a molecular weight of 373.44 g/mol. Its IUPAC name is methyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate
PubChem CID21019974
Molecular FormulaC22H25F2NO2
Molecular Weight373.44 g/mol
Exact Mass373.19
IUPAC Namemethyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1CCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H25F2NO2/c1-27-22(26)21-4-2-3-14-25(21)15-13-20(16-5-9-18(23)10-6-16)17-7-11-19(24)12-8-17/h5-12,20-21H,2-4,13-15H2,1H3
InChIKeyDJHBKEPFZLAWON-UHFFFAOYSA-N
XLogP4.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-3-cyclopropyl-2-((3S,4S)-3-((4-(3,3-difluoro-3-(4-fluorophenyl)propyl)piperidin-1-yl)methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl)propanoic acid
CID 10076141
(+/-)-threo-N-(2-Phenylethyl)methylphenidate
CID 52943716
(+/-)-threo-N-(4-Phenylbutyl)methylphenidate
CID 52946144
(+/-)-threo-N-(3-Phenylpropyl)methylphenidate
CID 52948633
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3,3-diphenyl-propyl ester
CID 44295523
(R)-2-((3S,4S)-3-((4-(3,3-difluoro-3-(4-fluorophenyl)propyl)piperidin-1-yl)methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl)-4-methylpentanoic acid
CID 44565742
Pinolcaine
CID 71300421
Ethyl 1-(4-fluorobenzyl)-2-piperidinecarboxylate
CID 2837997
Ethyl 1-(3-fluorobenzyl)-2-piperidinecarboxylate
CID 2838709
Ethyl 1-[2-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 3246748
(1-Methylpiperidin-2-yl)methyl 2,2-diphenylpropanoate
CID 45270630
methyl 2-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]acetate
CID 76314848

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate (CID 21019974) is methyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1CCC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate?
The InChIKey is DJHBKEPFZLAWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO2/c1-27-22(26)21-4-2-3-14-25(21)15-13-20(16-5-9-18(23)10-6-16)17-7-11-19(24)12-8-17/h5-12,20-21H,2-4,13-15H2,1H3.
What are the key properties of methyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate?
methyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate has a molecular weight of 373.44 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate is sourced from PubChem (CID 21019974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).