3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide

C16H21ClFN3O2 — CID 120580015

IUPAC3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide
SMILESNCCC(=O)NCC1CCCCN1C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C16H21ClFN3O2/c17-11-4-5-13(14(18)9-11)16(23)21-8-2-1-3-12(21)10-20-15(22)6-7-19/h4-5,9,12H,1-3,6-8,10,19H2,(H,20,22)
InChIKeyVZDMGVWVTJYSAQ-UHFFFAOYSA-N
MW341.81 g/mol
LogP1.94
Rot. Bonds5

About 3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide

3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide (PubChem CID 120580015) has the molecular formula C16H21ClFN3O2 and a molecular weight of 341.81 g/mol. Its IUPAC name is 3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide
PubChem CID120580015
Molecular FormulaC16H21ClFN3O2
Molecular Weight341.81 g/mol
Exact Mass341.13
IUPAC Name3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide
SMILESNCCC(=O)NCC1CCCCN1C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C16H21ClFN3O2/c17-11-4-5-13(14(18)9-11)16(23)21-8-2-1-3-12(21)10-20-15(22)6-7-19/h4-5,9,12H,1-3,6-8,10,19H2,(H,20,22)
InChIKeyVZDMGVWVTJYSAQ-UHFFFAOYSA-N
XLogP1.94
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(5-acetamido-2-fluorobenzoyl)piperidin-2-yl]methyl]-3-aminopropanamide
CID 120580225
3-amino-N-[[1-(3-bromo-4-fluorobenzoyl)piperidin-2-yl]methyl]propanamide
CID 120578179
3-amino-N-[[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579762
(4-chloro-2-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484658
3-amino-N-[[1-(3,4-dichlorobenzoyl)piperidin-2-yl]methyl]propanamide
CID 120578289
[2-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119631398
3-amino-N-[[1-(3-chloropyridine-4-carbonyl)piperidin-2-yl]methyl]propanamide;dihydrochloride
CID 120580168
3-amino-N-[[1-(4-chloro-3-methylbenzoyl)piperidin-2-yl]methyl]propanamide
CID 120580275
3-amino-N-[[1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl]propanamide
CID 120578635
3-amino-N-[[1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidin-2-yl]methyl]propanamide
CID 120580221
3-amino-N-[[1-[2-(2,5-difluorophenyl)acetyl]piperidin-2-yl]methyl]propanamide
CID 120578823
3-amino-N-[[1-(3-bromo-2-methylbenzoyl)piperidin-2-yl]methyl]propanamide
CID 120579999

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide?
The IUPAC name of 3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide (CID 120580015) is 3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide.
What is the SMILES notation for 3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide?
The canonical SMILES for 3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide is NCCC(=O)NCC1CCCCN1C(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide?
The InChIKey is VZDMGVWVTJYSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3O2/c17-11-4-5-13(14(18)9-11)16(23)21-8-2-1-3-12(21)10-20-15(22)6-7-19/h4-5,9,12H,1-3,6-8,10,19H2,(H,20,22).
What are the key properties of 3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide?
3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide has a molecular weight of 341.81 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide is sourced from PubChem (CID 120580015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).