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

C20H20ClF3N2O — CID 86716263

IUPAC2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methylbenzamide
SMILESCc1ccc(Cl)c(C(=O)NCC2(c3ccc(F)nc3)CCC(F)(F)CC2)c1
InChIInChI=1S/C20H20ClF3N2O/c1-13-2-4-16(21)15(10-13)18(27)26-12-19(6-8-20(23,24)9-7-19)14-3-5-17(22)25-11-14/h2-5,10-11H,6-9,12H2,1H3,(H,26,27)
InChIKeyGVAXREMJQZNKQP-UHFFFAOYSA-N
MW396.84 g/mol
LogP5.06
Rot. Bonds4

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

2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methylbenzamide (PubChem CID 86716263) has the molecular formula C20H20ClF3N2O and a molecular weight of 396.84 g/mol. Its IUPAC name is 2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methylbenzamide
PubChem CID86716263
Molecular FormulaC20H20ClF3N2O
Molecular Weight396.84 g/mol
Exact Mass396.12
IUPAC Name2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methylbenzamide
SMILESCc1ccc(Cl)c(C(=O)NCC2(c3ccc(F)nc3)CCC(F)(F)CC2)c1
InChIInChI=1S/C20H20ClF3N2O/c1-13-2-4-16(21)15(10-13)18(27)26-12-19(6-8-20(23,24)9-7-19)14-3-5-17(22)25-11-14/h2-5,10-11H,6-9,12H2,1H3,(H,26,27)
InChIKeyGVAXREMJQZNKQP-UHFFFAOYSA-N
XLogP5.06
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.84
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylbenzamide?
The IUPAC name of 2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methylbenzamide (CID 86716263) is 2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methylbenzamide?
The canonical SMILES for 2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methylbenzamide is Cc1ccc(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-methylbenzamide?
The InChIKey is GVAXREMJQZNKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O/c1-13-2-4-16(21)15(10-13)18(27)26-12-19(6-8-20(23,24)9-7-19)14-3-5-17(22)25-11-14/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-methylbenzamide?
2-chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]-5-methylbenzamide has a molecular weight of 396.84 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 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-methylbenzamide is sourced from PubChem (CID 86716263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).