3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide

C22H18ClF3N2O3S — CID 58188391

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide
SMILESCc1ccc(CNC(=O)c2cc(-c3ccc(Cl)c(C(F)(F)F)c3)cc(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C22H18ClF3N2O3S/c1-13-3-4-14(11-27-13)12-28-21(29)17-7-16(8-18(9-17)32(2,30)31)15-5-6-20(23)19(10-15)22(24,25)26/h3-11H,12H2,1-2H3,(H,28,29)
InChIKeyPTRLFDCPMWFAGR-UHFFFAOYSA-N
MW482.91 g/mol
LogP5.06
Rot. Bonds5

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide

3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide (PubChem CID 58188391) has the molecular formula C22H18ClF3N2O3S and a molecular weight of 482.91 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide
PubChem CID58188391
Molecular FormulaC22H18ClF3N2O3S
Molecular Weight482.91 g/mol
Exact Mass482.07
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide
SMILESCc1ccc(CNC(=O)c2cc(-c3ccc(Cl)c(C(F)(F)F)c3)cc(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C22H18ClF3N2O3S/c1-13-3-4-14(11-27-13)12-28-21(29)17-7-16(8-18(9-17)32(2,30)31)15-5-6-20(23)19(10-15)22(24,25)26/h3-11H,12H2,1-2H3,(H,28,29)
InChIKeyPTRLFDCPMWFAGR-UHFFFAOYSA-N
XLogP5.06
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.91
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Vismodegib
CID 24776445
Gsk3787
CID 2800647
3,6-dichloro-2-fluoro-N-((1-(propylsulfonyl)-4-(pyridine-2-yL)piperidin-4-yl)methyl)benzamide
CID 11155673
2-chloro-N-((1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 11517722
2,4-dichloro-N-((1-(ethylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 11539784
2,4-dichloro-N-((4-(4-methylpyridin-2-yl)-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 11620014
2,4-dichloro-N-((4-(3-fluoropyridin-2-yl)-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 11641652
2,4-dichloro-N-((1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 11677151
2,4-dichloro-N-((1-(isopropylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 11705483
N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide
CID 44626324
N-(4-chloro-3-(pyridin-2-yl)phenyl)-3-(methylsulfonyl)benzamide
CID 45485696
N-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71285807

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide (CID 58188391) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide is Cc1ccc(CNC(=O)c2cc(-c3ccc(Cl)c(C(F)(F)F)c3)cc(S(C)(=O)=O)c2)cn1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide?
The InChIKey is PTRLFDCPMWFAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O3S/c1-13-3-4-14(11-27-13)12-28-21(29)17-7-16(8-18(9-17)32(2,30)31)15-5-6-20(23)19(10-15)22(24,25)26/h3-11H,12H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide?
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide has a molecular weight of 482.91 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide is sourced from PubChem (CID 58188391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).