2,6-dichloro-N-[3-cyclopropyl-2-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide

C18H18Cl2F3N3O — CID 86716416

IUPAC2,6-dichloro-N-[3-cyclopropyl-2-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide
SMILESO=C(NCC(CC1CC1)N1C=CC(C(F)(F)F)=NC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H18Cl2F3N3O/c19-13-2-1-3-14(20)16(13)17(27)24-9-12(8-11-4-5-11)26-7-6-15(25-10-26)18(21,22)23/h1-3,6-7,11-12H,4-5,8-10H2,(H,24,27)
InChIKeyRDRBSMBUTWJRBG-UHFFFAOYSA-N
MW420.26 g/mol
LogP4.68
Rot. Bonds6

About 2,6-dichloro-N-[3-cyclopropyl-2-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide

2,6-dichloro-N-[3-cyclopropyl-2-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide (PubChem CID 86716416) has the molecular formula C18H18Cl2F3N3O and a molecular weight of 420.26 g/mol. Its IUPAC name is 2,6-dichloro-N-[3-cyclopropyl-2-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[3-cyclopropyl-2-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide
PubChem CID86716416
Molecular FormulaC18H18Cl2F3N3O
Molecular Weight420.26 g/mol
Exact Mass419.08
IUPAC Name2,6-dichloro-N-[3-cyclopropyl-2-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide
SMILESO=C(NCC(CC1CC1)N1C=CC(C(F)(F)F)=NC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H18Cl2F3N3O/c19-13-2-1-3-14(20)16(13)17(27)24-9-12(8-11-4-5-11)26-7-6-15(25-10-26)18(21,22)23/h1-3,6-7,11-12H,4-5,8-10H2,(H,24,27)
InChIKeyRDRBSMBUTWJRBG-UHFFFAOYSA-N
XLogP4.68
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 54.68
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-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[3-cyclopropyl-2-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide (CID 86716416) is 2,6-dichloro-N-[3-cyclopropyl-2-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[3-cyclopropyl-2-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[3-cyclopropyl-2-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide is O=C(NCC(CC1CC1)N1C=CC(C(F)(F)F)=NC1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[3-cyclopropyl-2-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide?
The InChIKey is RDRBSMBUTWJRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F3N3O/c19-13-2-1-3-14(20)16(13)17(27)24-9-12(8-11-4-5-11)26-7-6-15(25-10-26)18(21,22)23/h1-3,6-7,11-12H,4-5,8-10H2,(H,24,27).
What are the key properties of 2,6-dichloro-N-[3-cyclopropyl-2-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide?
2,6-dichloro-N-[3-cyclopropyl-2-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide has a molecular weight of 420.26 g/mol, XLogP of 4.68, 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-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide is sourced from PubChem (CID 86716416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).