2,6-dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide

C18H16Cl2F3N3O — CID 86716346

IUPAC2,6-dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide
SMILESO=C(NCC(CC1CC1)c1cnc(C(F)(F)F)nc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2F3N3O/c19-13-2-1-3-14(20)15(13)16(27)24-7-11(6-10-4-5-10)12-8-25-17(26-9-12)18(21,22)23/h1-3,8-11H,4-7H2,(H,24,27)
InChIKeyFUNGXBHNVRVIFC-UHFFFAOYSA-N
MW418.25 g/mol
LogP5.12
Rot. Bonds6

About 2,6-dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide

2,6-dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide (PubChem CID 86716346) has the molecular formula C18H16Cl2F3N3O and a molecular weight of 418.25 g/mol. Its IUPAC name is 2,6-dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide
PubChem CID86716346
Molecular FormulaC18H16Cl2F3N3O
Molecular Weight418.25 g/mol
Exact Mass417.06
IUPAC Name2,6-dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide
SMILESO=C(NCC(CC1CC1)c1cnc(C(F)(F)F)nc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2F3N3O/c19-13-2-1-3-14(20)15(13)16(27)24-7-11(6-10-4-5-10)12-8-25-17(26-9-12)18(21,22)23/h1-3,8-11H,4-7H2,(H,24,27)
InChIKeyFUNGXBHNVRVIFC-UHFFFAOYSA-N
XLogP5.12
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.25
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide (CID 86716346) is 2,6-dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide is O=C(NCC(CC1CC1)c1cnc(C(F)(F)F)nc1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide?
The InChIKey is FUNGXBHNVRVIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N3O/c19-13-2-1-3-14(20)15(13)16(27)24-7-11(6-10-4-5-10)12-8-25-17(26-9-12)18(21,22)23/h1-3,8-11H,4-7H2,(H,24,27).
What are the key properties of 2,6-dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide?
2,6-dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide has a molecular weight of 418.25 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide is sourced from PubChem (CID 86716346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).