1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide

C20H21ClFN3O2 — CID 119787390

IUPAC1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
SMILESNc1ccc(CC(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H21ClFN3O2/c21-17-12-16(5-6-18(17)22)24-20(27)14-7-9-25(10-8-14)19(26)11-13-1-3-15(23)4-2-13/h1-6,12,14H,7-11,23H2,(H,24,27)
InChIKeyPEMATKPAPQZBEQ-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.48
Rot. Bonds4

About 1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide

1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide (PubChem CID 119787390) has the molecular formula C20H21ClFN3O2 and a molecular weight of 389.86 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
PubChem CID119787390
Molecular FormulaC20H21ClFN3O2
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC Name1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
SMILESNc1ccc(CC(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H21ClFN3O2/c21-17-12-16(5-6-18(17)22)24-20(27)14-7-9-25(10-8-14)19(26)11-13-1-3-15(23)4-2-13/h1-6,12,14H,7-11,23H2,(H,24,27)
InChIKeyPEMATKPAPQZBEQ-UHFFFAOYSA-N
XLogP3.48
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)acetyl]-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 113008999
1-(3-aminopropanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119325792
1-[2-(4-chlorophenyl)acetyl]-N-(3,5-dimethylphenyl)piperidine-4-carboxamide
CID 113006490
N-(3-chloro-4-fluorophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31789168
1-(5-amino-2-methylbenzoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
CID 120633299
1-(2-amino-2-methylpentanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119787425
N-(4-acetamidophenyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide
CID 113007926
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
2-[4-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120976184
N-(3-chloro-4-fluorophenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43923094
1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 120500954
N-(3-chloro-4-fluorophenyl)-1-prop-2-ynylpiperidine-4-carboxamide
CID 71938113

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide (CID 119787390) is 1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide is Nc1ccc(CC(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide?
The InChIKey is PEMATKPAPQZBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O2/c21-17-12-16(5-6-18(17)22)24-20(27)14-7-9-25(10-8-14)19(26)11-13-1-3-15(23)4-2-13/h1-6,12,14H,7-11,23H2,(H,24,27).
What are the key properties of 1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide?
1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide has a molecular weight of 389.86 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 119787390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).