1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-(fluoromethyl)-3-(2-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C34H31F2N3O4 — CID 177379279

IUPAC1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-(fluoromethyl)-3-(2-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESN#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CN2CCCCC2C(=O)O)c1
InChIInChI=1S/C34H31F2N3O4/c35-16-30-26(6-5-8-28(30)29-7-1-2-9-31(29)36)22-42-27-12-11-25(20-39-13-4-3-10-32(39)34(40)41)33(15-27)43-21-24-14-23(17-37)18-38-19-24/h1-2,5-9,11-12,14-15,18-19,32H,3-4,10,13,16,20-22H2,(H,40,41)
InChIKeyGWPGNLINTLACAA-UHFFFAOYSA-N
MW583.64 g/mol
LogP6.83
Rot. Bonds11

About 1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-(fluoromethyl)-3-(2-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-(fluoromethyl)-3-(2-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 177379279) has the molecular formula C34H31F2N3O4 and a molecular weight of 583.64 g/mol. Its IUPAC name is 1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-(fluoromethyl)-3-(2-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-(fluoromethyl)-3-(2-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID177379279
Molecular FormulaC34H31F2N3O4
Molecular Weight583.64 g/mol
Exact Mass583.23
IUPAC Name1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-(fluoromethyl)-3-(2-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESN#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CN2CCCCC2C(=O)O)c1
InChIInChI=1S/C34H31F2N3O4/c35-16-30-26(6-5-8-28(30)29-7-1-2-9-31(29)36)22-42-27-12-11-25(20-39-13-4-3-10-32(39)34(40)41)33(15-27)43-21-24-14-23(17-37)18-38-19-24/h1-2,5-9,11-12,14-15,18-19,32H,3-4,10,13,16,20-22H2,(H,40,41)
InChIKeyGWPGNLINTLACAA-UHFFFAOYSA-N
XLogP6.83
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-(fluoromethyl)-3-(2-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-(fluoromethyl)-3-(2-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 177379279) is 1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-(fluoromethyl)-3-(2-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-(fluoromethyl)-3-(2-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-(fluoromethyl)-3-(2-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CN2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-(fluoromethyl)-3-(2-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is GWPGNLINTLACAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N3O4/c35-16-30-26(6-5-8-28(30)29-7-1-2-9-31(29)36)22-42-27-12-11-25(20-39-13-4-3-10-32(39)34(40)41)33(15-27)43-21-24-14-23(17-37)18-38-19-24/h1-2,5-9,11-12,14-15,18-19,32H,3-4,10,13,16,20-22H2,(H,40,41).
What are the key properties of 1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-(fluoromethyl)-3-(2-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-(fluoromethyl)-3-(2-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 583.64 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-(fluoromethyl)-3-(2-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 177379279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).