1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid

C27H30F5NO3 — CID 10207757

IUPAC1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid
SMILESCC(OC1CCC(CN2CCC(C(=O)O)CC2)C1c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F5NO3/c1-16(20-12-21(27(30,31)32)14-23(29)13-20)36-24-7-4-19(25(24)17-2-5-22(28)6-3-17)15-33-10-8-18(9-11-33)26(34)35/h2-3,5-6,12-14,16,18-19,24-25H,4,7-11,15H2,1H3,(H,34,35)
InChIKeyPSVQGQXUMWORBY-UHFFFAOYSA-N
MW511.53 g/mol
LogP6.42
Rot. Bonds7

About 1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid

1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid (PubChem CID 10207757) has the molecular formula C27H30F5NO3 and a molecular weight of 511.53 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid
PubChem CID10207757
Molecular FormulaC27H30F5NO3
Molecular Weight511.53 g/mol
Exact Mass511.21
IUPAC Name1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid
SMILESCC(OC1CCC(CN2CCC(C(=O)O)CC2)C1c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F5NO3/c1-16(20-12-21(27(30,31)32)14-23(29)13-20)36-24-7-4-19(25(24)17-2-5-22(28)6-3-17)15-33-10-8-18(9-11-33)26(34)35/h2-3,5-6,12-14,16,18-19,24-25H,4,7-11,15H2,1H3,(H,34,35)
InChIKeyPSVQGQXUMWORBY-UHFFFAOYSA-N
XLogP6.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid (CID 10207757) is 1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid is CC(OC1CCC(CN2CCC(C(=O)O)CC2)C1c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is PSVQGQXUMWORBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F5NO3/c1-16(20-12-21(27(30,31)32)14-23(29)13-20)36-24-7-4-19(25(24)17-2-5-22(28)6-3-17)15-33-10-8-18(9-11-33)26(34)35/h2-3,5-6,12-14,16,18-19,24-25H,4,7-11,15H2,1H3,(H,34,35).
What are the key properties of 1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid?
1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 511.53 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 10207757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).