2,3-dichloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide

C22H24Cl2F2N2O2 — CID 86716316

IUPAC2,3-dichloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide
SMILESCC(C)(O)c1ccc(C2(CNC(=O)c3cccc(Cl)c3Cl)CCC(F)(F)CC2)cn1
InChIInChI=1S/C22H24Cl2F2N2O2/c1-20(2,30)17-7-6-14(12-27-17)21(8-10-22(25,26)11-9-21)13-28-19(29)15-4-3-5-16(23)18(15)24/h3-7,12,30H,8-11,13H2,1-2H3,(H,28,29)
InChIKeyBGUNDSQMAWDSDP-UHFFFAOYSA-N
MW457.35 g/mol
LogP5.49
Rot. Bonds5

About 2,3-dichloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide

2,3-dichloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide (PubChem CID 86716316) has the molecular formula C22H24Cl2F2N2O2 and a molecular weight of 457.35 g/mol. Its IUPAC name is 2,3-dichloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide
PubChem CID86716316
Molecular FormulaC22H24Cl2F2N2O2
Molecular Weight457.35 g/mol
Exact Mass456.12
IUPAC Name2,3-dichloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide
SMILESCC(C)(O)c1ccc(C2(CNC(=O)c3cccc(Cl)c3Cl)CCC(F)(F)CC2)cn1
InChIInChI=1S/C22H24Cl2F2N2O2/c1-20(2,30)17-7-6-14(12-27-17)21(8-10-22(25,26)11-9-21)13-28-19(29)15-4-3-5-16(23)18(15)24/h3-7,12,30H,8-11,13H2,1-2H3,(H,28,29)
InChIKeyBGUNDSQMAWDSDP-UHFFFAOYSA-N
XLogP5.49
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.35
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide?
The IUPAC name of 2,3-dichloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide (CID 86716316) is 2,3-dichloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide is CC(C)(O)c1ccc(C2(CNC(=O)c3cccc(Cl)c3Cl)CCC(F)(F)CC2)cn1.
What is the InChIKey of 2,3-dichloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide?
The InChIKey is BGUNDSQMAWDSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2F2N2O2/c1-20(2,30)17-7-6-14(12-27-17)21(8-10-22(25,26)11-9-21)13-28-19(29)15-4-3-5-16(23)18(15)24/h3-7,12,30H,8-11,13H2,1-2H3,(H,28,29).
What are the key properties of 2,3-dichloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide?
2,3-dichloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide has a molecular weight of 457.35 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 86716316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).