N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride

C21H33Cl2F2N3O — CID 119884021

IUPACN-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride
SMILESCC(CC(=O)NC1CCCN(Cc2c(F)cccc2F)C1)C1CCNCC1.Cl.Cl
InChIInChI=1S/C21H31F2N3O.2ClH/c1-15(16-7-9-24-10-8-16)12-21(27)25-17-4-3-11-26(13-17)14-18-19(22)5-2-6-20(18)23;;/h2,5-6,15-17,24H,3-4,7-14H2,1H3,(H,25,27);2*1H
InChIKeyIDUIMGHASQCMHC-UHFFFAOYSA-N
MW452.42 g/mol
LogP3.91
Rot. Bonds6

About N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride

N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride (PubChem CID 119884021) has the molecular formula C21H33Cl2F2N3O and a molecular weight of 452.42 g/mol. Its IUPAC name is N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride
PubChem CID119884021
Molecular FormulaC21H33Cl2F2N3O
Molecular Weight452.42 g/mol
Exact Mass451.20
IUPAC NameN-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride
SMILESCC(CC(=O)NC1CCCN(Cc2c(F)cccc2F)C1)C1CCNCC1.Cl.Cl
InChIInChI=1S/C21H31F2N3O.2ClH/c1-15(16-7-9-24-10-8-16)12-21(27)25-17-4-3-11-26(13-17)14-18-19(22)5-2-6-20(18)23;;/h2,5-6,15-17,24H,3-4,7-14H2,1H3,(H,25,27);2*1H
InChIKeyIDUIMGHASQCMHC-UHFFFAOYSA-N
XLogP3.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid
CID 81048636
N-[2-(2,6-difluorophenyl)ethyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119722580
N-[1-(3-methoxyphenyl)piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119884239
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetamide
CID 119884012
(2R)-N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]piperidine-2-carboxamide;dihydrochloride
CID 119883979
N-cyclobutyl-3-piperidin-4-ylbutanamide;hydrochloride
CID 119726928
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride
CID 119884069
(3R)-3-[[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-N,N-dimethylbutanamide
CID 97231897
N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-imidazol-1-ylpropanamide
CID 56787135
1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 86817506
2-amino-N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119883983
3-piperidin-4-yl-N-(3-propan-2-ylcyclohexyl)butanamide;hydrochloride
CID 119775867

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride?
The IUPAC name of N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride (CID 119884021) is N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride.
What is the SMILES notation for N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride?
The canonical SMILES for N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride is CC(CC(=O)NC1CCCN(Cc2c(F)cccc2F)C1)C1CCNCC1.Cl.Cl.
What is the InChIKey of N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride?
The InChIKey is IDUIMGHASQCMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3O.2ClH/c1-15(16-7-9-24-10-8-16)12-21(27)25-17-4-3-11-26(13-17)14-18-19(22)5-2-6-20(18)23;;/h2,5-6,15-17,24H,3-4,7-14H2,1H3,(H,25,27);2*1H.
What are the key properties of N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride?
N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride has a molecular weight of 452.42 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride is sourced from PubChem (CID 119884021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).