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LERNFMZQDGJSDO-UHFFFAOYSA-N

C20H19ClF3N3O3 — CID 135389521

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

IUPAC2-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]piperidine-1,2-dicarboxamide
SMILESNC(=O)N1CCCCC1(C(N)=O)c1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H19ClF3N3O3/c21-15-11-12(19(17(25)28)9-3-4-10-27(19)18(26)29)7-8-13(15)14-5-1-2-6-16(14)30-20(22,23)24/h1-2,5-8,11H,3-4,9-10H2,(H2,25,28)(H2,26,29)
InChIKeyLERNFMZQDGJSDO-UHFFFAOYSA-N
MW441.84 g/mol
LogP4.15
Rot. Bonds4

About LERNFMZQDGJSDO-UHFFFAOYSA-N

LERNFMZQDGJSDO-UHFFFAOYSA-N (PubChem CID 135389521) has the molecular formula C20H19ClF3N3O3 and a molecular weight of 441.84 g/mol. Its IUPAC name is 2-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]piperidine-1,2-dicarboxamide.

Molecular Properties

Compound NameLERNFMZQDGJSDO-UHFFFAOYSA-N
PubChem CID135389521
Molecular FormulaC20H19ClF3N3O3
Molecular Weight441.84 g/mol
Exact Mass441.11
IUPAC Name2-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]piperidine-1,2-dicarboxamide
SMILESNC(=O)N1CCCCC1(C(N)=O)c1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H19ClF3N3O3/c21-15-11-12(19(17(25)28)9-3-4-10-27(19)18(26)29)7-8-13(15)14-5-1-2-6-16(14)30-20(22,23)24/h1-2,5-8,11H,3-4,9-10H2,(H2,25,28)(H2,26,29)
InChIKeyLERNFMZQDGJSDO-UHFFFAOYSA-N
XLogP4.15
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of LERNFMZQDGJSDO-UHFFFAOYSA-N?
The IUPAC name of LERNFMZQDGJSDO-UHFFFAOYSA-N (CID 135389521) is 2-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]piperidine-1,2-dicarboxamide.
What is the SMILES notation for LERNFMZQDGJSDO-UHFFFAOYSA-N?
The canonical SMILES for LERNFMZQDGJSDO-UHFFFAOYSA-N is NC(=O)N1CCCCC1(C(N)=O)c1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1.
What is the InChIKey of LERNFMZQDGJSDO-UHFFFAOYSA-N?
The InChIKey is LERNFMZQDGJSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O3/c21-15-11-12(19(17(25)28)9-3-4-10-27(19)18(26)29)7-8-13(15)14-5-1-2-6-16(14)30-20(22,23)24/h1-2,5-8,11H,3-4,9-10H2,(H2,25,28)(H2,26,29).
What are the key properties of LERNFMZQDGJSDO-UHFFFAOYSA-N?
LERNFMZQDGJSDO-UHFFFAOYSA-N has a molecular weight of 441.84 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for LERNFMZQDGJSDO-UHFFFAOYSA-N is sourced from PubChem (CID 135389521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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