N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide

C21H32FN3O2 — CID 42404091

IUPACN'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
SMILESCN(C)C(=O)CCC(=O)N(C)C[C@@H]1CCCN(CCc2ccc(F)cc2)C1
InChIInChI=1S/C21H32FN3O2/c1-23(2)20(26)10-11-21(27)24(3)15-18-5-4-13-25(16-18)14-12-17-6-8-19(22)9-7-17/h6-9,18H,4-5,10-16H2,1-3H3/t18-/m0/s1
InChIKeyPRLJBNYWQPEDCG-SFHVURJKSA-N
MW377.50 g/mol
LogP2.41
Rot. Bonds8

About N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide

N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide (PubChem CID 42404091) has the molecular formula C21H32FN3O2 and a molecular weight of 377.50 g/mol. Its IUPAC name is N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide.

Molecular Properties

Compound NameN'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
PubChem CID42404091
Molecular FormulaC21H32FN3O2
Molecular Weight377.50 g/mol
Exact Mass377.25
IUPAC NameN'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
SMILESCN(C)C(=O)CCC(=O)N(C)C[C@@H]1CCCN(CCc2ccc(F)cc2)C1
InChIInChI=1S/C21H32FN3O2/c1-23(2)20(26)10-11-21(27)24(3)15-18-5-4-13-25(16-18)14-12-17-6-8-19(22)9-7-17/h6-9,18H,4-5,10-16H2,1-3H3/t18-/m0/s1
InChIKeyPRLJBNYWQPEDCG-SFHVURJKSA-N
XLogP2.41
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N'-methylbutanediamide
CID 23723218
3-(2-fluorophenyl)-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylpropanamide
CID 42402093
N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 45191583
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-4-fluoro-N-methylbenzamide
CID 45179371
N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 42212910
1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-propylurea
CID 25448302
N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
CID 42287360
N'-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
CID 23723725
N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylcyclobutanamine
CID 26392696
methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate
CID 25369950
4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 97270147
N-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2-dimethyl-6-oxo-1H-pyridine-4-carboxamide
CID 97284932

Frequently Asked Questions

What is the IUPAC name of N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide?
The IUPAC name of N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide (CID 42404091) is N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide.
What is the SMILES notation for N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide?
The canonical SMILES for N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide is CN(C)C(=O)CCC(=O)N(C)C[C@@H]1CCCN(CCc2ccc(F)cc2)C1.
What is the InChIKey of N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide?
The InChIKey is PRLJBNYWQPEDCG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H32FN3O2/c1-23(2)20(26)10-11-21(27)24(3)15-18-5-4-13-25(16-18)14-12-17-6-8-19(22)9-7-17/h6-9,18H,4-5,10-16H2,1-3H3/t18-/m0/s1.
What are the key properties of N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide?
N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide has a molecular weight of 377.50 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide is sourced from PubChem (CID 42404091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).