(3S)-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide

C16H22ClFN4O2 — CID 155510936

IUPAC(3S)-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
SMILESNCCCNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H22ClFN4O2/c17-13-5-4-12(9-14(13)18)21-15(23)11-3-1-8-22(10-11)16(24)20-7-2-6-19/h4-5,9,11H,1-3,6-8,10,19H2,(H,20,24)(H,21,23)/t11-/m0/s1
InChIKeyXXJQWDHMWCVZFW-NSHDSACASA-N
MW356.83 g/mol
LogP2.19
Rot. Bonds5

About (3S)-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide

(3S)-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide (PubChem CID 155510936) has the molecular formula C16H22ClFN4O2 and a molecular weight of 356.83 g/mol. Its IUPAC name is (3S)-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
PubChem CID155510936
Molecular FormulaC16H22ClFN4O2
Molecular Weight356.83 g/mol
Exact Mass356.14
IUPAC Name(3S)-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
SMILESNCCCNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H22ClFN4O2/c17-13-5-4-12(9-14(13)18)21-15(23)11-3-1-8-22(10-11)16(24)20-7-2-6-19/h4-5,9,11H,1-3,6-8,10,19H2,(H,20,24)(H,21,23)/t11-/m0/s1
InChIKeyXXJQWDHMWCVZFW-NSHDSACASA-N
XLogP2.19
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-Chloro-3-Fluorophenyl)-N'-(1,2,2,6,6-Pentamethylpiperidin-4-Yl)ethanediamide
CID 46200212
ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 139267757
methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 139267756
(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
CID 139267758
(3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
CID 139267759
(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
CID 139267761
N-(3-chlorophenyl)-3-(3,5-dimethylpiperidin-1-yl)propanamide
CID 581073
N-(3,4-dichlorophenyl)-4-[(3R)-1-ethylpiperidine-3-carbonyl]piperazine-1-carboxamide
CID 11690139
1-(4-Chlorophenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783215
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783426
US11008301, Example 83
CID 156193305
US11008301, Example 81
CID 156193321

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide (CID 155510936) is (3S)-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide is NCCCNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of (3S)-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide?
The InChIKey is XXJQWDHMWCVZFW-NSHDSACASA-N. The full InChI is InChI=1S/C16H22ClFN4O2/c17-13-5-4-12(9-14(13)18)21-15(23)11-3-1-8-22(10-11)16(24)20-7-2-6-19/h4-5,9,11H,1-3,6-8,10,19H2,(H,20,24)(H,21,23)/t11-/m0/s1.
What are the key properties of (3S)-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide?
(3S)-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide has a molecular weight of 356.83 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 155510936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).