(3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide

C18H24BrFN4O2 — CID 165119902

IUPAC(3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC[C@@H](N(C(=O)NCc2ccc(Br)cc2F)C2CC2)C1
InChIInChI=1S/C18H24BrFN4O2/c1-21-17(25)23-8-2-3-15(11-23)24(14-6-7-14)18(26)22-10-12-4-5-13(19)9-16(12)20/h4-5,9,14-15H,2-3,6-8,10-11H2,1H3,(H,21,25)(H,22,26)/t15-/m1/s1
InChIKeyWOJWCOSLOOHJCG-OAHLLOKOSA-N
MW427.32 g/mol
LogP3.07
Rot. Bonds4

About (3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide

(3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide (PubChem CID 165119902) has the molecular formula C18H24BrFN4O2 and a molecular weight of 427.32 g/mol. Its IUPAC name is (3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
PubChem CID165119902
Molecular FormulaC18H24BrFN4O2
Molecular Weight427.32 g/mol
Exact Mass426.11
IUPAC Name(3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC[C@@H](N(C(=O)NCc2ccc(Br)cc2F)C2CC2)C1
InChIInChI=1S/C18H24BrFN4O2/c1-21-17(25)23-8-2-3-15(11-23)24(14-6-7-14)18(26)22-10-12-4-5-13(19)9-16(12)20/h4-5,9,14-15H,2-3,6-8,10-11H2,1H3,(H,21,25)(H,22,26)/t15-/m1/s1
InChIKeyWOJWCOSLOOHJCG-OAHLLOKOSA-N
XLogP3.07
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide?
The IUPAC name of (3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide (CID 165119902) is (3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCC[C@@H](N(C(=O)NCc2ccc(Br)cc2F)C2CC2)C1.
What is the InChIKey of (3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide?
The InChIKey is WOJWCOSLOOHJCG-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24BrFN4O2/c1-21-17(25)23-8-2-3-15(11-23)24(14-6-7-14)18(26)22-10-12-4-5-13(19)9-16(12)20/h4-5,9,14-15H,2-3,6-8,10-11H2,1H3,(H,21,25)(H,22,26)/t15-/m1/s1.
What are the key properties of (3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide?
(3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide has a molecular weight of 427.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 165119902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).