(3S,5R)-5-amino-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide

C16H23ClFN5O2 — CID 155518002

IUPAC(3S,5R)-5-amino-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
SMILESNCCCNC(=O)N1C[C@H](N)C[C@H](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)/t10-,11+/m0/s1
InChIKeyPWLRJKOQIMTPFJ-WDEREUQCSA-N
MW371.84 g/mol
LogP1.13
Rot. Bonds5

About (3S,5R)-5-amino-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide

(3S,5R)-5-amino-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide (PubChem CID 155518002) has the molecular formula C16H23ClFN5O2 and a molecular weight of 371.84 g/mol. Its IUPAC name is (3S,5R)-5-amino-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S,5R)-5-amino-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
PubChem CID155518002
Molecular FormulaC16H23ClFN5O2
Molecular Weight371.84 g/mol
Exact Mass371.15
IUPAC Name(3S,5R)-5-amino-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
SMILESNCCCNC(=O)N1C[C@H](N)C[C@H](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)/t10-,11+/m0/s1
InChIKeyPWLRJKOQIMTPFJ-WDEREUQCSA-N
XLogP1.13
TPSA113.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-amino-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide?
The IUPAC name of (3S,5R)-5-amino-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide (CID 155518002) is (3S,5R)-5-amino-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S,5R)-5-amino-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide?
The canonical SMILES for (3S,5R)-5-amino-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide is NCCCNC(=O)N1C[C@H](N)C[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of (3S,5R)-5-amino-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide?
The InChIKey is PWLRJKOQIMTPFJ-WDEREUQCSA-N. 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)/t10-,11+/m0/s1.
What are the key properties of (3S,5R)-5-amino-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide?
(3S,5R)-5-amino-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide has a molecular weight of 371.84 g/mol, XLogP of 1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-amino-1-N-(3-aminopropyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 155518002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).