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

C22H25ClF2N2O2 — CID 163549177

IUPAC3-chloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide
SMILESCC(C)(O)c1ccc(C2(CNC(=O)c3cccc(Cl)c3)CCC(F)(F)CC2)cn1
InChIInChI=1S/C22H25ClF2N2O2/c1-20(2,29)18-7-6-16(13-26-18)21(8-10-22(24,25)11-9-21)14-27-19(28)15-4-3-5-17(23)12-15/h3-7,12-13,29H,8-11,14H2,1-2H3,(H,27,28)
InChIKeyFHOWFOHKHKZYHS-UHFFFAOYSA-N
MW422.90 g/mol
LogP4.84
Rot. Bonds5

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

3-chloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide (PubChem CID 163549177) has the molecular formula C22H25ClF2N2O2 and a molecular weight of 422.90 g/mol. Its IUPAC name is 3-chloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide
PubChem CID163549177
Molecular FormulaC22H25ClF2N2O2
Molecular Weight422.90 g/mol
Exact Mass422.16
IUPAC Name3-chloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide
SMILESCC(C)(O)c1ccc(C2(CNC(=O)c3cccc(Cl)c3)CCC(F)(F)CC2)cn1
InChIInChI=1S/C22H25ClF2N2O2/c1-20(2,29)18-7-6-16(13-26-18)21(8-10-22(24,25)11-9-21)14-27-19(28)15-4-3-5-17(23)12-15/h3-7,12-13,29H,8-11,14H2,1-2H3,(H,27,28)
InChIKeyFHOWFOHKHKZYHS-UHFFFAOYSA-N
XLogP4.84
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide?
The IUPAC name of 3-chloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide (CID 163549177) is 3-chloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide?
The canonical SMILES for 3-chloro-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)c3)CCC(F)(F)CC2)cn1.
What is the InChIKey of 3-chloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide?
The InChIKey is FHOWFOHKHKZYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N2O2/c1-20(2,29)18-7-6-16(13-26-18)21(8-10-22(24,25)11-9-21)14-27-19(28)15-4-3-5-17(23)12-15/h3-7,12-13,29H,8-11,14H2,1-2H3,(H,27,28).
What are the key properties of 3-chloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide?
3-chloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide has a molecular weight of 422.90 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 163549177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).