4-[4-[bis(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-methylbutanamide

C23H28F2N2O2 — CID 19992264

IUPAC4-[4-[bis(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-methylbutanamide
SMILESCNC(=O)CCCN1CCC(C(O)(c2cccc(F)c2)c2cccc(F)c2)CC1
InChIInChI=1S/C23H28F2N2O2/c1-26-22(28)9-4-12-27-13-10-17(11-14-27)23(29,18-5-2-7-20(24)15-18)19-6-3-8-21(25)16-19/h2-3,5-8,15-17,29H,4,9-14H2,1H3,(H,26,28)
InChIKeyIQJSJVYAJACQIC-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.44
Rot. Bonds7

About 4-[4-[bis(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-methylbutanamide

4-[4-[bis(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-methylbutanamide (PubChem CID 19992264) has the molecular formula C23H28F2N2O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-[4-[bis(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[4-[bis(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-methylbutanamide
PubChem CID19992264
Molecular FormulaC23H28F2N2O2
Molecular Weight402.49 g/mol
Exact Mass402.21
IUPAC Name4-[4-[bis(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-methylbutanamide
SMILESCNC(=O)CCCN1CCC(C(O)(c2cccc(F)c2)c2cccc(F)c2)CC1
InChIInChI=1S/C23H28F2N2O2/c1-26-22(28)9-4-12-27-13-10-17(11-14-27)23(29,18-5-2-7-20(24)15-18)19-6-3-8-21(25)16-19/h2-3,5-8,15-17,29H,4,9-14H2,1H3,(H,26,28)
InChIKeyIQJSJVYAJACQIC-UHFFFAOYSA-N
XLogP3.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one
CID 153313896
N-[2-[2-[4-[(3S,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-3-methylphenyl]phenyl]ethyl]acetamide
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methyl [4-[(3R)-1-(4-aminobutanoyl)-3-piperidinyl]-4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxybutyl]carbamate
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4-Piperidinemethanol, alpha,alpha-diphenyl-, hydrochloride (1:1)
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CID 11293598
4-(4-Fluoro-phenyl)-8-[2-(2-fluoro-phenyl)-2-hydroxy-cyclohexyl]-2,8-diaza-spiro[4.5]decan-1-one
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((3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
CID 46885323
((3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)methanone
CID 46885324
((3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)methanone
CID 46885325
((3S,4R,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)((3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl)methanone
CID 46885326
((3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl)((3S,4R,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)methanone
CID 46885863

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-methylbutanamide?
The IUPAC name of 4-[4-[bis(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-methylbutanamide (CID 19992264) is 4-[4-[bis(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-methylbutanamide.
What is the SMILES notation for 4-[4-[bis(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-methylbutanamide?
The canonical SMILES for 4-[4-[bis(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-methylbutanamide is CNC(=O)CCCN1CCC(C(O)(c2cccc(F)c2)c2cccc(F)c2)CC1.
What is the InChIKey of 4-[4-[bis(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-methylbutanamide?
The InChIKey is IQJSJVYAJACQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O2/c1-26-22(28)9-4-12-27-13-10-17(11-14-27)23(29,18-5-2-7-20(24)15-18)19-6-3-8-21(25)16-19/h2-3,5-8,15-17,29H,4,9-14H2,1H3,(H,26,28).
What are the key properties of 4-[4-[bis(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-methylbutanamide?
4-[4-[bis(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-methylbutanamide has a molecular weight of 402.49 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-methylbutanamide is sourced from PubChem (CID 19992264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).