N-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide

C23H25F2N3O3 — CID 67151504

IUPACN-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCC2CCCN(C(=O)NCCC#N)C2)cc1
InChIInChI=1S/C23H25F2N3O3/c1-30-22-13-21(25)20(24)12-19(22)17-5-7-18(8-6-17)31-15-16-4-2-11-28(14-16)23(29)27-10-3-9-26/h5-8,12-13,16H,2-4,10-11,14-15H2,1H3,(H,27,29)
InChIKeyZAJOXGLQYDOVIM-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.35
Rot. Bonds7

About N-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide

N-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide (PubChem CID 67151504) has the molecular formula C23H25F2N3O3 and a molecular weight of 429.47 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide
PubChem CID67151504
Molecular FormulaC23H25F2N3O3
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC NameN-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCC2CCCN(C(=O)NCCC#N)C2)cc1
InChIInChI=1S/C23H25F2N3O3/c1-30-22-13-21(25)20(24)12-19(22)17-5-7-18(8-6-17)31-15-16-4-2-11-28(14-16)23(29)27-10-3-9-26/h5-8,12-13,16H,2-4,10-11,14-15H2,1H3,(H,27,29)
InChIKeyZAJOXGLQYDOVIM-UHFFFAOYSA-N
XLogP4.35
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid
CID 52933264
3-[(4-fluorophenoxy)methyl]-N-(2-imidazol-1-ylethyl)piperidine-1-carboxamide
CID 119071193
4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile
CID 155503125
[4-[[(3R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097592
(2,6-dimethoxyphenyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110638674
N-(3-amino-3-oxopropyl)-3-[(2-fluorophenoxy)methyl]piperidine-1-carboxamide
CID 119071247
N-cyclopropyl-4-[[(3R)-1-(3,4-difluorobenzoyl)piperidin-3-yl]methoxy]benzamide
CID 95097835
3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 90505512
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95968709
N-[4-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutyl]acetamide
CID 70767223
[2-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 70709054
cyclopropyl-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 110638549

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide (CID 67151504) is N-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide is COc1cc(F)c(F)cc1-c1ccc(OCC2CCCN(C(=O)NCCC#N)C2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide?
The InChIKey is ZAJOXGLQYDOVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O3/c1-30-22-13-21(25)20(24)12-19(22)17-5-7-18(8-6-17)31-15-16-4-2-11-28(14-16)23(29)27-10-3-9-26/h5-8,12-13,16H,2-4,10-11,14-15H2,1H3,(H,27,29).
What are the key properties of N-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide?
N-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 67151504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).