3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

C22H33ClFN3O — CID 45171992

IUPAC3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
SMILESCCN1CCCC1CNC(=O)CCC1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H33ClFN3O/c1-2-27-12-4-5-18(27)15-25-22(28)9-8-17-10-13-26(14-11-17)16-19-20(23)6-3-7-21(19)24/h3,6-7,17-18H,2,4-5,8-16H2,1H3,(H,25,28)
InChIKeyJBQNCVLWGWHZHF-UHFFFAOYSA-N
MW409.98 g/mol
LogP4.07
Rot. Bonds8

About 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide (PubChem CID 45171992) has the molecular formula C22H33ClFN3O and a molecular weight of 409.98 g/mol. Its IUPAC name is 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
PubChem CID45171992
Molecular FormulaC22H33ClFN3O
Molecular Weight409.98 g/mol
Exact Mass409.23
IUPAC Name3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
SMILESCCN1CCCC1CNC(=O)CCC1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H33ClFN3O/c1-2-27-12-4-5-18(27)15-25-22(28)9-8-17-10-13-26(14-11-17)16-19-20(23)6-3-7-21(19)24/h3,6-7,17-18H,2,4-5,8-16H2,1H3,(H,25,28)
InChIKeyJBQNCVLWGWHZHF-UHFFFAOYSA-N
XLogP4.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.98
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 25381201
3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 42526692
2-(2,6-dichlorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 94003929
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide
CID 42117284
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide
CID 25373473
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]propanamide
CID 45219288
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(4-oxo-1H-quinolin-2-yl)methyl]piperidin-4-yl]propanamide
CID 26394365
3-amino-N-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120910902
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]propanamide
CID 45215619
N-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43918468
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 47035132
3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
CID 72886773

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide?
The IUPAC name of 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide (CID 45171992) is 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide.
What is the SMILES notation for 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide?
The canonical SMILES for 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide is CCN1CCCC1CNC(=O)CCC1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide?
The InChIKey is JBQNCVLWGWHZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClFN3O/c1-2-27-12-4-5-18(27)15-25-22(28)9-8-17-10-13-26(14-11-17)16-19-20(23)6-3-7-21(19)24/h3,6-7,17-18H,2,4-5,8-16H2,1H3,(H,25,28).
What are the key properties of 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide?
3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide has a molecular weight of 409.98 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide is sourced from PubChem (CID 45171992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).