N-[6-chloro-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide

C22H17ClF4N2O3S — CID 86670811

IUPACN-[6-chloro-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCc1ccc(F)cc1-c1cc(Cl)ncc1N(C)C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C22H17ClF4N2O3S/c1-12-4-5-15(24)9-17(12)18-10-20(23)28-11-19(18)29(2)21(30)13-6-14(22(25,26)27)8-16(7-13)33(3,31)32/h4-11H,1-3H3
InChIKeyBHVSMMSPTYKUOH-UHFFFAOYSA-N
MW500.90 g/mol
LogP5.55
Rot. Bonds4

About N-[6-chloro-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide

N-[6-chloro-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide (PubChem CID 86670811) has the molecular formula C22H17ClF4N2O3S and a molecular weight of 500.90 g/mol. Its IUPAC name is N-[6-chloro-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-chloro-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide
PubChem CID86670811
Molecular FormulaC22H17ClF4N2O3S
Molecular Weight500.90 g/mol
Exact Mass500.06
IUPAC NameN-[6-chloro-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCc1ccc(F)cc1-c1cc(Cl)ncc1N(C)C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C22H17ClF4N2O3S/c1-12-4-5-15(24)9-17(12)18-10-20(23)28-11-19(18)29(2)21(30)13-6-14(22(25,26)27)8-16(7-13)33(3,31)32/h4-11H,1-3H3
InChIKeyBHVSMMSPTYKUOH-UHFFFAOYSA-N
XLogP5.55
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.90
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-[6-chloro-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-chloro-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide (CID 86670811) is N-[6-chloro-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-chloro-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-chloro-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide is Cc1ccc(F)cc1-c1cc(Cl)ncc1N(C)C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1.
What is the InChIKey of N-[6-chloro-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The InChIKey is BHVSMMSPTYKUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N2O3S/c1-12-4-5-15(24)9-17(12)18-10-20(23)28-11-19(18)29(2)21(30)13-6-14(22(25,26)27)8-16(7-13)33(3,31)32/h4-11H,1-3H3.
What are the key properties of N-[6-chloro-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
N-[6-chloro-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide has a molecular weight of 500.90 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 86670811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).