(3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid

C23H27F2NO3 — CID 54147952

IUPAC(3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCOCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C23H27F2NO3/c24-20-7-3-17(4-8-20)22(18-5-9-21(25)10-6-18)11-14-29-15-13-26-12-1-2-19(16-26)23(27)28/h3-10,19,22H,1-2,11-16H2,(H,27,28)/t19-/m1/s1
InChIKeyOFSAIABPMFUTDF-LJQANCHMSA-N
MW403.47 g/mol
LogP4.30
Rot. Bonds9

About (3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid

(3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 54147952) has the molecular formula C23H27F2NO3 and a molecular weight of 403.47 g/mol. Its IUPAC name is (3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid
PubChem CID54147952
Molecular FormulaC23H27F2NO3
Molecular Weight403.47 g/mol
Exact Mass403.20
IUPAC Name(3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCOCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C23H27F2NO3/c24-20-7-3-17(4-8-20)22(18-5-9-21(25)10-6-18)11-14-29-15-13-26-12-1-2-19(16-26)23(27)28/h3-10,19,22H,1-2,11-16H2,(H,27,28)/t19-/m1/s1
InChIKeyOFSAIABPMFUTDF-LJQANCHMSA-N
XLogP4.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid
CID 10503147
1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 70228287
1-[2-(2-hydroxyethoxy)ethyl]piperidine-3-carboxylic acid
CID 61070324
(E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid
CID 70229977
1-(2-propoxyethyl)piperidine-3-carboxylic acid
CID 106454575
(3R)-1-[2-(2-carbazol-9-ylethoxy)ethyl]piperidine-3-carboxylic acid
CID 11079073
(3R)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid
CID 10319258
(3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 125147582
1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid
CID 21266393
(3R)-1-[2-[2-[2-(N-phenylanilino)ethoxy]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45265298
(3R)-1-[2-(2-phenoxazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid
CID 10915935
(3S)-1-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 93048495

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid (CID 54147952) is (3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CCOCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1.
What is the InChIKey of (3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid?
The InChIKey is OFSAIABPMFUTDF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27F2NO3/c24-20-7-3-17(4-8-20)22(18-5-9-21(25)10-6-18)11-14-29-15-13-26-12-1-2-19(16-26)23(27)28/h3-10,19,22H,1-2,11-16H2,(H,27,28)/t19-/m1/s1.
What are the key properties of (3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid has a molecular weight of 403.47 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 54147952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).