N-[2-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide

C22H18ClF3N2O — CID 118121358

IUPACN-[2-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
SMILESCc1ncccc1-c1ccc(CCNC(=O)c2ccccc2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H18ClF3N2O/c1-14-17(6-4-11-27-14)16-9-8-15(20(23)13-16)10-12-28-21(29)18-5-2-3-7-19(18)22(24,25)26/h2-9,11,13H,10,12H2,1H3,(H,28,29)
InChIKeyDEKNWIZRTCFKII-UHFFFAOYSA-N
MW418.85 g/mol
LogP5.70
Rot. Bonds5

About N-[2-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide

N-[2-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 118121358) has the molecular formula C22H18ClF3N2O and a molecular weight of 418.85 g/mol. Its IUPAC name is N-[2-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
PubChem CID118121358
Molecular FormulaC22H18ClF3N2O
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC NameN-[2-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
SMILESCc1ncccc1-c1ccc(CCNC(=O)c2ccccc2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H18ClF3N2O/c1-14-17(6-4-11-27-14)16-9-8-15(20(23)13-16)10-12-28-21(29)18-5-2-3-7-19(18)22(24,25)26/h2-9,11,13H,10,12H2,1H3,(H,28,29)
InChIKeyDEKNWIZRTCFKII-UHFFFAOYSA-N
XLogP5.70
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.85
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide (CID 118121358) is N-[2-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide is Cc1ncccc1-c1ccc(CCNC(=O)c2ccccc2C(F)(F)F)c(Cl)c1.
What is the InChIKey of N-[2-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is DEKNWIZRTCFKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O/c1-14-17(6-4-11-27-14)16-9-8-15(20(23)13-16)10-12-28-21(29)18-5-2-3-7-19(18)22(24,25)26/h2-9,11,13H,10,12H2,1H3,(H,28,29).
What are the key properties of N-[2-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide?
N-[2-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 418.85 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 118121358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).