N-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide

C24H21F3N2O4S — CID 123421680

IUPACN-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)Nc2cnccc2-c2ccccc2OC2CCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N2O4S/c1-34(31,32)18-12-15(11-16(13-18)24(25,26)27)23(30)29-21-14-28-10-9-19(21)20-7-2-3-8-22(20)33-17-5-4-6-17/h2-3,7-14,17H,4-6H2,1H3,(H,29,30)
InChIKeyBCMWZKJPAIYBHR-UHFFFAOYSA-N
MW490.50 g/mol
LogP5.35
Rot. Bonds6

About N-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide

N-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide (PubChem CID 123421680) has the molecular formula C24H21F3N2O4S and a molecular weight of 490.50 g/mol. Its IUPAC name is N-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
PubChem CID123421680
Molecular FormulaC24H21F3N2O4S
Molecular Weight490.50 g/mol
Exact Mass490.12
IUPAC NameN-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)Nc2cnccc2-c2ccccc2OC2CCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N2O4S/c1-34(31,32)18-12-15(11-16(13-18)24(25,26)27)23(30)29-21-14-28-10-9-19(21)20-7-2-3-8-22(20)33-17-5-4-6-17/h2-3,7-14,17H,4-6H2,1H3,(H,29,30)
InChIKeyBCMWZKJPAIYBHR-UHFFFAOYSA-N
XLogP5.35
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-methylsulfonyl-N-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 70663174
3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 86670816
N-(cyanomethyl)-N-[4-(2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 88886458
N-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide
CID 123139726
N-(2-methylsulfonylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 55487840
2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid
CID 70663463
methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate
CID 70663184
N-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]-N-(2-methoxyethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 70663563
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethoxy)benzamide
CID 123414141
N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 71744792
N-[2-methylsulfonyl-5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 171502365
2-(fluoromethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 123628146

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide (CID 123421680) is N-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide is CS(=O)(=O)c1cc(C(=O)Nc2cnccc2-c2ccccc2OC2CCC2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The InChIKey is BCMWZKJPAIYBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4S/c1-34(31,32)18-12-15(11-16(13-18)24(25,26)27)23(30)29-21-14-28-10-9-19(21)20-7-2-3-8-22(20)33-17-5-4-6-17/h2-3,7-14,17H,4-6H2,1H3,(H,29,30).
What are the key properties of N-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
N-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide has a molecular weight of 490.50 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 123421680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).