[1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium

C16H24ClFN5O2+ — CID 153400216

IUPAC[1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium
SMILESNCCCNC(=O)N1CC([NH3+])CC(C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H23ClFN5O2/c17-13-3-2-12(7-14(13)18)22-15(24)10-6-11(20)9-23(8-10)16(25)21-5-1-4-19/h2-3,7,10-11H,1,4-6,8-9,19-20H2,(H,21,25)(H,22,24)/p+1
InChIKeyPWLRJKOQIMTPFJ-UHFFFAOYSA-O
MW372.85 g/mol
LogP0.41
Rot. Bonds5

About [1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium

[1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium (PubChem CID 153400216) has the molecular formula C16H24ClFN5O2+ and a molecular weight of 372.85 g/mol. Its IUPAC name is [1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium.

Molecular Properties

Compound Name[1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium
PubChem CID153400216
Molecular FormulaC16H24ClFN5O2+
Molecular Weight372.85 g/mol
Exact Mass372.16
IUPAC Name[1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium
SMILESNCCCNC(=O)N1CC([NH3+])CC(C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H23ClFN5O2/c17-13-3-2-12(7-14(13)18)22-15(24)10-6-11(20)9-23(8-10)16(25)21-5-1-4-19/h2-3,7,10-11H,1,4-6,8-9,19-20H2,(H,21,25)(H,22,24)/p+1
InChIKeyPWLRJKOQIMTPFJ-UHFFFAOYSA-O
XLogP0.41
TPSA115.10 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel
CID 153400238
N-(4-chloro-3-fluorophenyl)cyclopropanecarboxamide
CID 60776243
(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-methylpiperidine-1,3-dicarboxamide
CID 166027295
cis-(1R,3S)-3-amino-N-(4-chloro-3-fluorophenyl)cyclopentane-1-carboxamide
CID 133116598
4-amino-N-(4-chloro-3-fluorophenyl)cyclohexane-1-carboxamide
CID 54928815
(3R)-N-(4-chloro-3-fluorophenyl)-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
CID 94207901
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
(3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide
CID 170424319
ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel
CID 153400255
(3S,5R)-5-amino-3-N-(3-fluorophenyl)-1-N-propylpiperidine-1,3-dicarboxamide
CID 166027296
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600

Frequently Asked Questions

What is the IUPAC name of [1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium?
The IUPAC name of [1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium (CID 153400216) is [1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium.
What is the SMILES notation for [1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium?
The canonical SMILES for [1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium is NCCCNC(=O)N1CC([NH3+])CC(C(=O)Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of [1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium?
The InChIKey is PWLRJKOQIMTPFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23ClFN5O2/c17-13-3-2-12(7-14(13)18)22-15(24)10-6-11(20)9-23(8-10)16(25)21-5-1-4-19/h2-3,7,10-11H,1,4-6,8-9,19-20H2,(H,21,25)(H,22,24)/p+1.
What are the key properties of [1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium?
[1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium has a molecular weight of 372.85 g/mol, XLogP of 0.41, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium is sourced from PubChem (CID 153400216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).