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

C23H25F2NO3 — CID 10503147

IUPAC1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCOCC=C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C23H25F2NO3/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/h3-11,19H,1-2,12-16H2,(H,27,28)
InChIKeyRMSAHBFSIQZSMH-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.21
Rot. Bonds8

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

1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 10503147) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid
PubChem CID10503147
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Name1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCOCC=C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C23H25F2NO3/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/h3-11,19H,1-2,12-16H2,(H,27,28)
InChIKeyRMSAHBFSIQZSMH-UHFFFAOYSA-N
XLogP4.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.21
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

(3R)-1-[3-(3,3-diphenylprop-2-enoxy)propyl]piperidine-3-carboxylic acid
CID 54444555
(3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid
CID 54147952
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277
1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 70228287
1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 173282529
1-[2-(2-hydroxyethoxy)ethyl]piperidine-3-carboxylic acid
CID 61070324
(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53323981
ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride
CID 139817250
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-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid
CID 53321326
2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate
CID 70230542

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid (CID 10503147) is 1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCOCC=C(c2ccc(F)cc2)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid?
The InChIKey is RMSAHBFSIQZSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO3/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/h3-11,19H,1-2,12-16H2,(H,27,28).
What are the key properties of 1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid?
1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid has a molecular weight of 401.45 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 10503147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).