4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide

C21H23FN4O — CID 119127906

IUPAC4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNC2CCCN(c3ccc(C#N)cc3F)C2)cc1
InChIInChI=1S/C21H23FN4O/c1-24-21(27)17-7-4-15(5-8-17)13-25-18-3-2-10-26(14-18)20-9-6-16(12-23)11-19(20)22/h4-9,11,18,25H,2-3,10,13-14H2,1H3,(H,24,27)
InChIKeyDLWQTJRQSJLVDQ-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.82
Rot. Bonds5

About 4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide

4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide (PubChem CID 119127906) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide
PubChem CID119127906
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNC2CCCN(c3ccc(C#N)cc3F)C2)cc1
InChIInChI=1S/C21H23FN4O/c1-24-21(27)17-7-4-15(5-8-17)13-25-18-3-2-10-26(14-18)20-9-6-16(12-23)11-19(20)22/h4-9,11,18,25H,2-3,10,13-14H2,1H3,(H,24,27)
InChIKeyDLWQTJRQSJLVDQ-UHFFFAOYSA-N
XLogP2.82
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]carbamate
CID 95306784
N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide
CID 133296952
N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-2-thiophen-3-ylacetamide
CID 124554345
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide
CID 95239326
N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-4-ethoxybutanamide
CID 95239331
1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618855
4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide
CID 133296339
3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397554
N-[2-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide
CID 166407585
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
5-N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-2-N,2-N,6-trimethylpyridine-2,5-dicarboxamide
CID 86904355

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide (CID 119127906) is 4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CNC2CCCN(c3ccc(C#N)cc3F)C2)cc1.
What is the InChIKey of 4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide?
The InChIKey is DLWQTJRQSJLVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-24-21(27)17-7-4-15(5-8-17)13-25-18-3-2-10-26(14-18)20-9-6-16(12-23)11-19(20)22/h4-9,11,18,25H,2-3,10,13-14H2,1H3,(H,24,27).
What are the key properties of 4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide?
4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide has a molecular weight of 366.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 119127906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).