(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylic acid

C28H28FN3O6 — CID 135185008

IUPAC(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylic acid
SMILESO=C(NCCc1ccccn1)c1cc([C@@H]2CCN(C(=O)O)C[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C28H28FN3O6/c29-24-6-4-18(13-23(24)27(33)31-11-8-20-3-1-2-10-30-20)22-9-12-32(28(34)35)15-19(22)16-36-21-5-7-25-26(14-21)38-17-37-25/h1-7,10,13-14,19,22H,8-9,11-12,15-17H2,(H,31,33)(H,34,35)/t19-,22-/m0/s1
InChIKeyMOGCOKRYSWQGLM-UGKGYDQZSA-N
MW521.55 g/mol
LogP4.08
Rot. Bonds8

About (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylic acid

(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 135185008) has the molecular formula C28H28FN3O6 and a molecular weight of 521.55 g/mol. Its IUPAC name is (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylic acid
PubChem CID135185008
Molecular FormulaC28H28FN3O6
Molecular Weight521.55 g/mol
Exact Mass521.20
IUPAC Name(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylic acid
SMILESO=C(NCCc1ccccn1)c1cc([C@@H]2CCN(C(=O)O)C[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C28H28FN3O6/c29-24-6-4-18(13-23(24)27(33)31-11-8-20-3-1-2-10-30-20)22-9-12-32(28(34)35)15-19(22)16-36-21-5-7-25-26(14-21)38-17-37-25/h1-7,10,13-14,19,22H,8-9,11-12,15-17H2,(H,31,33)(H,34,35)/t19-,22-/m0/s1
InChIKeyMOGCOKRYSWQGLM-UGKGYDQZSA-N
XLogP4.08
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3s,4r)-3-{[(2h-1,3-Benzodioxol-5-Yl)oxy]methyl}piperidin-4-Yl]-2-Fluoro-N-[(Pyridin-2-Yl)methyl]benzamide
CID 124160646
1-[2-[(2R,4R)-6-(2,4-dimethoxyphenoxy)-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 46917421
2-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
CID 164608971
4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
CID 164613968
3-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
CID 164616955
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide
CID 135184899
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide
CID 135184908
2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(2-pyridin-2-ylethyl)acetamide
CID 135184938
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-2-ylethyl)benzamide
CID 135184946
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 135184968
2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide
CID 135184970
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide
CID 135185001

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylic acid (CID 135185008) is (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylic acid is O=C(NCCc1ccccn1)c1cc([C@@H]2CCN(C(=O)O)C[C@H]2COc2ccc3c(c2)OCO3)ccc1F.
What is the InChIKey of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is MOGCOKRYSWQGLM-UGKGYDQZSA-N. The full InChI is InChI=1S/C28H28FN3O6/c29-24-6-4-18(13-23(24)27(33)31-11-8-20-3-1-2-10-30-20)22-9-12-32(28(34)35)15-19(22)16-36-21-5-7-25-26(14-21)38-17-37-25/h1-7,10,13-14,19,22H,8-9,11-12,15-17H2,(H,31,33)(H,34,35)/t19-,22-/m0/s1.
What are the key properties of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylic acid?
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 521.55 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 135185008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).