3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide

C19H26ClFN4O2 — CID 165119686

IUPAC3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCCC(N(C(=O)NCc2cc(C)c(Cl)cc2F)C2CC2)C1
InChIInChI=1S/C19H26ClFN4O2/c1-12-8-13(17(21)9-16(12)20)10-23-19(27)25(14-5-6-14)15-4-3-7-24(11-15)18(26)22-2/h8-9,14-15H,3-7,10-11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyBSTKFLFBVFIPRQ-UHFFFAOYSA-N
MW396.89 g/mol
LogP3.27
Rot. Bonds4

About 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide

3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide (PubChem CID 165119686) has the molecular formula C19H26ClFN4O2 and a molecular weight of 396.89 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
PubChem CID165119686
Molecular FormulaC19H26ClFN4O2
Molecular Weight396.89 g/mol
Exact Mass396.17
IUPAC Name3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCCC(N(C(=O)NCc2cc(C)c(Cl)cc2F)C2CC2)C1
InChIInChI=1S/C19H26ClFN4O2/c1-12-8-13(17(21)9-16(12)20)10-23-19(27)25(14-5-6-14)15-4-3-7-24(11-15)18(26)22-2/h8-9,14-15H,3-7,10-11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyBSTKFLFBVFIPRQ-UHFFFAOYSA-N
XLogP3.27
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide?
The IUPAC name of 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide (CID 165119686) is 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCCC(N(C(=O)NCc2cc(C)c(Cl)cc2F)C2CC2)C1.
What is the InChIKey of 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide?
The InChIKey is BSTKFLFBVFIPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN4O2/c1-12-8-13(17(21)9-16(12)20)10-23-19(27)25(14-5-6-14)15-4-3-7-24(11-15)18(26)22-2/h8-9,14-15H,3-7,10-11H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide?
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide has a molecular weight of 396.89 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 165119686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).