4-[[3,3-di(ethyl)piperidin-1-yl]methyl]-3-fluoro-N-methylbenzamide;ethane;yttrium

C22H37FN2OY-2 — CID 167634828

IUPAC4-[[3,3-di(ethyl)piperidin-1-yl]methyl]-3-fluoro-N-methylbenzamide;ethane;yttrium
SMILESCC.CC.[CH2-]CC1(C[CH2-])CCCN(Cc2ccc(C(=O)NC)cc2F)C1.[Y]
InChIInChI=1S/C18H25FN2O.2C2H6.Y/c1-4-18(5-2)9-6-10-21(13-18)12-15-8-7-14(11-16(15)19)17(22)20-3;2*1-2;/h7-8,11H,1-2,4-6,9-10,12-13H2,3H3,(H,20,22);2*1-2H3;/q-2;;;
InChIKeyYUGBMEPTRDLUKF-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.27
Rot. Bonds5

About 4-[[3,3-di(ethyl)piperidin-1-yl]methyl]-3-fluoro-N-methylbenzamide;ethane;yttrium

4-[[3,3-di(ethyl)piperidin-1-yl]methyl]-3-fluoro-N-methylbenzamide;ethane;yttrium (PubChem CID 167634828) has the molecular formula C22H37FN2OY-2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 4-[[3,3-di(ethyl)piperidin-1-yl]methyl]-3-fluoro-N-methylbenzamide;ethane;yttrium.

Molecular Properties

Compound Name4-[[3,3-di(ethyl)piperidin-1-yl]methyl]-3-fluoro-N-methylbenzamide;ethane;yttrium
PubChem CID167634828
Molecular FormulaC22H37FN2OY-2
Molecular Weight453.46 g/mol
Exact Mass453.20
IUPAC Name4-[[3,3-di(ethyl)piperidin-1-yl]methyl]-3-fluoro-N-methylbenzamide;ethane;yttrium
SMILESCC.CC.[CH2-]CC1(C[CH2-])CCCN(Cc2ccc(C(=O)NC)cc2F)C1.[Y]
InChIInChI=1S/C18H25FN2O.2C2H6.Y/c1-4-18(5-2)9-6-10-21(13-18)12-15-8-7-14(11-16(15)19)17(22)20-3;2*1-2;/h7-8,11H,1-2,4-6,9-10,12-13H2,3H3,(H,20,22);2*1-2H3;/q-2;;;
InChIKeyYUGBMEPTRDLUKF-UHFFFAOYSA-N
XLogP5.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-azaspiro[5.5]undecan-2-ylmethyl)-3-fluoro-N-hydroxybenzamide
CID 155598336
CID 167532226
CID 167532226
4-[(4,4-diethylpiperidin-1-yl)methyl]-N,3-dimethylbenzamide
CID 167678619
1-[(2,4-difluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137342
[(3R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 97116898
3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 102877482
3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 63609889
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63067186
[3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 107394509
1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107403903
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107408211
3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline
CID 107390766

Frequently Asked Questions

What is the IUPAC name of 4-[[3,3-di(ethyl)piperidin-1-yl]methyl]-3-fluoro-N-methylbenzamide;ethane;yttrium?
The IUPAC name of 4-[[3,3-di(ethyl)piperidin-1-yl]methyl]-3-fluoro-N-methylbenzamide;ethane;yttrium (CID 167634828) is 4-[[3,3-di(ethyl)piperidin-1-yl]methyl]-3-fluoro-N-methylbenzamide;ethane;yttrium.
What is the SMILES notation for 4-[[3,3-di(ethyl)piperidin-1-yl]methyl]-3-fluoro-N-methylbenzamide;ethane;yttrium?
The canonical SMILES for 4-[[3,3-di(ethyl)piperidin-1-yl]methyl]-3-fluoro-N-methylbenzamide;ethane;yttrium is CC.CC.[CH2-]CC1(C[CH2-])CCCN(Cc2ccc(C(=O)NC)cc2F)C1.[Y].
What is the InChIKey of 4-[[3,3-di(ethyl)piperidin-1-yl]methyl]-3-fluoro-N-methylbenzamide;ethane;yttrium?
The InChIKey is YUGBMEPTRDLUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O.2C2H6.Y/c1-4-18(5-2)9-6-10-21(13-18)12-15-8-7-14(11-16(15)19)17(22)20-3;2*1-2;/h7-8,11H,1-2,4-6,9-10,12-13H2,3H3,(H,20,22);2*1-2H3;/q-2;;;.
What are the key properties of 4-[[3,3-di(ethyl)piperidin-1-yl]methyl]-3-fluoro-N-methylbenzamide;ethane;yttrium?
4-[[3,3-di(ethyl)piperidin-1-yl]methyl]-3-fluoro-N-methylbenzamide;ethane;yttrium has a molecular weight of 453.46 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,3-di(ethyl)piperidin-1-yl]methyl]-3-fluoro-N-methylbenzamide;ethane;yttrium is sourced from PubChem (CID 167634828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).