2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C19H18Cl2F3N3O2 — CID 86716370

IUPAC2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)C1CCOCC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H18Cl2F3N3O2/c20-15-3-1-2-13(16(15)21)17(28)25-10-14(11-4-6-29-7-5-11)12-8-26-18(27-9-12)19(22,23)24/h1-3,8-9,11,14H,4-7,10H2,(H,25,28)
InChIKeyVGRRYOMBWKYPIG-UHFFFAOYSA-N
MW448.27 g/mol
LogP4.74
Rot. Bonds5

About 2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 86716370) has the molecular formula C19H18Cl2F3N3O2 and a molecular weight of 448.27 g/mol. Its IUPAC name is 2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID86716370
Molecular FormulaC19H18Cl2F3N3O2
Molecular Weight448.27 g/mol
Exact Mass447.07
IUPAC Name2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)C1CCOCC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H18Cl2F3N3O2/c20-15-3-1-2-13(16(15)21)17(28)25-10-14(11-4-6-29-7-5-11)12-8-26-18(27-9-12)19(22,23)24/h1-3,8-9,11,14H,4-7,10H2,(H,25,28)
InChIKeyVGRRYOMBWKYPIG-UHFFFAOYSA-N
XLogP4.74
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 86716370) is 2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)C1CCOCC1)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is VGRRYOMBWKYPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3N3O2/c20-15-3-1-2-13(16(15)21)17(28)25-10-14(11-4-6-29-7-5-11)12-8-26-18(27-9-12)19(22,23)24/h1-3,8-9,11,14H,4-7,10H2,(H,25,28).
What are the key properties of 2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 448.27 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 86716370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).