N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride

C21H33Cl3FN3O — CID 119884069

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride
SMILESCC(CC(=O)NC1CCCN(Cc2ccc(F)cc2Cl)C1)C1CCCNC1.Cl.Cl
InChIInChI=1S/C21H31ClFN3O.2ClH/c1-15(16-4-2-8-24-12-16)10-21(27)25-19-5-3-9-26(14-19)13-17-6-7-18(23)11-20(17)22;;/h6-7,11,15-16,19,24H,2-5,8-10,12-14H2,1H3,(H,25,27);2*1H
InChIKeyNHMSRLYUCDEDJZ-UHFFFAOYSA-N
MW468.87 g/mol
LogP4.43
Rot. Bonds6

About N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride

N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride (PubChem CID 119884069) has the molecular formula C21H33Cl3FN3O and a molecular weight of 468.87 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride
PubChem CID119884069
Molecular FormulaC21H33Cl3FN3O
Molecular Weight468.87 g/mol
Exact Mass467.17
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride
SMILESCC(CC(=O)NC1CCCN(Cc2ccc(F)cc2Cl)C1)C1CCCNC1.Cl.Cl
InChIInChI=1S/C21H31ClFN3O.2ClH/c1-15(16-4-2-8-24-12-16)10-21(27)25-19-5-3-9-26(14-19)13-17-6-7-18(23)11-20(17)22;;/h6-7,11,15-16,19,24H,2-5,8-10,12-14H2,1H3,(H,25,27);2*1H
InChIKeyNHMSRLYUCDEDJZ-UHFFFAOYSA-N
XLogP4.43
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.87
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride with MolForge

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Related Compounds

(2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide
CID 119884082
(2R)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]piperidine-2-carboxamide;dihydrochloride
CID 119884047
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride
CID 119884077
N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119884021
1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea
CID 111116918
N-(1-methylpiperidin-3-yl)-3-piperidin-3-ylbutanamide
CID 81043754
1-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119884065
N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119778587
N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119745334
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)acetamide
CID 86936262
N-(2,4-difluorophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119673275
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119695811

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride (CID 119884069) is N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride is CC(CC(=O)NC1CCCN(Cc2ccc(F)cc2Cl)C1)C1CCCNC1.Cl.Cl.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride?
The InChIKey is NHMSRLYUCDEDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClFN3O.2ClH/c1-15(16-4-2-8-24-12-16)10-21(27)25-19-5-3-9-26(14-19)13-17-6-7-18(23)11-20(17)22;;/h6-7,11,15-16,19,24H,2-5,8-10,12-14H2,1H3,(H,25,27);2*1H.
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride?
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride has a molecular weight of 468.87 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride is sourced from PubChem (CID 119884069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).