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4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane

C20H22F5N3O2 — CID 159531960

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane
SMILESC.Cc1cc(NC(=O)N2CCC(F)(c3ncccc3F)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C19H18F5N3O2.CH4/c1-12-11-13(4-5-15(12)29-19(22,23)24)26-17(28)27-9-6-18(21,7-10-27)16-14(20)3-2-8-25-16;/h2-5,8,11H,6-7,9-10H2,1H3,(H,26,28);1H4
InChIKeyMDCNGDLIYOAHLD-UHFFFAOYSA-N
MW431.41 g/mol
LogP5.56
Rot. Bonds3

About 4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane

4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane (PubChem CID 159531960) has the molecular formula C20H22F5N3O2 and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane.

Molecular Properties

Compound Name4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane
PubChem CID159531960
Molecular FormulaC20H22F5N3O2
Molecular Weight431.41 g/mol
Exact Mass431.16
IUPAC Name4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane
SMILESC.Cc1cc(NC(=O)N2CCC(F)(c3ncccc3F)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C19H18F5N3O2.CH4/c1-12-11-13(4-5-15(12)29-19(22,23)24)26-17(28)27-9-6-18(21,7-10-27)16-14(20)3-2-8-25-16;/h2-5,8,11H,6-7,9-10H2,1H3,(H,26,28);1H4
InChIKeyMDCNGDLIYOAHLD-UHFFFAOYSA-N
XLogP5.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane?
The IUPAC name of 4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane (CID 159531960) is 4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane.
What is the SMILES notation for 4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane?
The canonical SMILES for 4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane is C.Cc1cc(NC(=O)N2CCC(F)(c3ncccc3F)CC2)ccc1OC(F)(F)F.
What is the InChIKey of 4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane?
The InChIKey is MDCNGDLIYOAHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N3O2.CH4/c1-12-11-13(4-5-15(12)29-19(22,23)24)26-17(28)27-9-6-18(21,7-10-27)16-14(20)3-2-8-25-16;/h2-5,8,11H,6-7,9-10H2,1H3,(H,26,28);1H4.
What are the key properties of 4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane?
4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane has a molecular weight of 431.41 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane is sourced from PubChem (CID 159531960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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