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

C25H25FN4O6 — CID 135184923

IUPAC(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylic acid
SMILESO=C(NCc1ncc[nH]1)c1cc([C@@H]2CCN(C(=O)O)C[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C25H25FN4O6/c26-20-3-1-15(9-19(20)24(31)29-11-23-27-6-7-28-23)18-5-8-30(25(32)33)12-16(18)13-34-17-2-4-21-22(10-17)36-14-35-21/h1-4,6-7,9-10,16,18H,5,8,11-14H2,(H,27,28)(H,29,31)(H,32,33)/t16-,18-/m0/s1
InChIKeyOSWOPTMTVSBHMV-WMZOPIPTSA-N
MW496.50 g/mol
LogP3.37
Rot. Bonds7

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

(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 135184923) has the molecular formula C25H25FN4O6 and a molecular weight of 496.50 g/mol. Its IUPAC name is (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylic acid
PubChem CID135184923
Molecular FormulaC25H25FN4O6
Molecular Weight496.50 g/mol
Exact Mass496.18
IUPAC Name(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylic acid
SMILESO=C(NCc1ncc[nH]1)c1cc([C@@H]2CCN(C(=O)O)C[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C25H25FN4O6/c26-20-3-1-15(9-19(20)24(31)29-11-23-27-6-7-28-23)18-5-8-30(25(32)33)12-16(18)13-34-17-2-4-21-22(10-17)36-14-35-21/h1-4,6-7,9-10,16,18H,5,8,11-14H2,(H,27,28)(H,29,31)(H,32,33)/t16-,18-/m0/s1
InChIKeyOSWOPTMTVSBHMV-WMZOPIPTSA-N
XLogP3.37
TPSA126.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 135184966
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide
CID 135184980
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid
CID 135184954
tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate
CID 140883211
tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate
CID 140883222
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one
CID 146814918
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one
CID 158118997
1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one
CID 159740132
5-[(4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 164135913
5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 169575786
[4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 175691372
4-((1H-imidazol-1-yl)methyl)-N-(4-(benzo[d][1,3]dioxol-5-yloxy)but-2-yn-1-yl)benzamide
CID 71803075

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylic acid (CID 135184923) is (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylic acid is O=C(NCc1ncc[nH]1)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-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is OSWOPTMTVSBHMV-WMZOPIPTSA-N. The full InChI is InChI=1S/C25H25FN4O6/c26-20-3-1-15(9-19(20)24(31)29-11-23-27-6-7-28-23)18-5-8-30(25(32)33)12-16(18)13-34-17-2-4-21-22(10-17)36-14-35-21/h1-4,6-7,9-10,16,18H,5,8,11-14H2,(H,27,28)(H,29,31)(H,32,33)/t16-,18-/m0/s1.
What are the key properties of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylic acid?
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 496.50 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 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-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 135184923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).