2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methoxybenzamide

C20H20ClF3N2O2 — CID 86716271

IUPAC2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methoxybenzamide
SMILESCOc1ccc(Cl)c(C(=O)NCC2(c3ccc(F)nc3)CCC(F)(F)CC2)c1
InChIInChI=1S/C20H20ClF3N2O2/c1-28-14-3-4-16(21)15(10-14)18(27)26-12-19(6-8-20(23,24)9-7-19)13-2-5-17(22)25-11-13/h2-5,10-11H,6-9,12H2,1H3,(H,26,27)
InChIKeyJXGLXFSNJGRQNT-UHFFFAOYSA-N
MW412.84 g/mol
LogP4.76
Rot. Bonds5

About 2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methoxybenzamide

2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methoxybenzamide (PubChem CID 86716271) has the molecular formula C20H20ClF3N2O2 and a molecular weight of 412.84 g/mol. Its IUPAC name is 2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methoxybenzamide
PubChem CID86716271
Molecular FormulaC20H20ClF3N2O2
Molecular Weight412.84 g/mol
Exact Mass412.12
IUPAC Name2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methoxybenzamide
SMILESCOc1ccc(Cl)c(C(=O)NCC2(c3ccc(F)nc3)CCC(F)(F)CC2)c1
InChIInChI=1S/C20H20ClF3N2O2/c1-28-14-3-4-16(21)15(10-14)18(27)26-12-19(6-8-20(23,24)9-7-19)13-2-5-17(22)25-11-13/h2-5,10-11H,6-9,12H2,1H3,(H,26,27)
InChIKeyJXGLXFSNJGRQNT-UHFFFAOYSA-N
XLogP4.76
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methoxybenzamide?
The IUPAC name of 2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methoxybenzamide (CID 86716271) is 2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methoxybenzamide.
What is the SMILES notation for 2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methoxybenzamide?
The canonical SMILES for 2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methoxybenzamide is COc1ccc(Cl)c(C(=O)NCC2(c3ccc(F)nc3)CCC(F)(F)CC2)c1.
What is the InChIKey of 2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methoxybenzamide?
The InChIKey is JXGLXFSNJGRQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O2/c1-28-14-3-4-16(21)15(10-14)18(27)26-12-19(6-8-20(23,24)9-7-19)13-2-5-17(22)25-11-13/h2-5,10-11H,6-9,12H2,1H3,(H,26,27).
What are the key properties of 2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methoxybenzamide?
2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methoxybenzamide has a molecular weight of 412.84 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methoxybenzamide is sourced from PubChem (CID 86716271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).