N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3,6-dimethyl-2-(4-methyl-2-pyridinyl)benzamide

C27H22F2N2O — CID 118518797

IUPACN-[3-fluoro-4-(2-fluorophenyl)phenyl]-3,6-dimethyl-2-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(-c2c(C)ccc(C)c2C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)c1
InChIInChI=1S/C27H22F2N2O/c1-16-12-13-30-24(14-16)25-17(2)8-9-18(3)26(25)27(32)31-19-10-11-21(23(29)15-19)20-6-4-5-7-22(20)28/h4-15H,1-3H3,(H,31,32)
InChIKeyPULCKCIZQNUEEN-UHFFFAOYSA-N
MW428.48 g/mol
LogP6.87
Rot. Bonds4

About N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3,6-dimethyl-2-(4-methyl-2-pyridinyl)benzamide

N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3,6-dimethyl-2-(4-methyl-2-pyridinyl)benzamide (PubChem CID 118518797) has the molecular formula C27H22F2N2O and a molecular weight of 428.48 g/mol. Its IUPAC name is N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3,6-dimethyl-2-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(2-fluorophenyl)phenyl]-3,6-dimethyl-2-(4-methyl-2-pyridinyl)benzamide
PubChem CID118518797
Molecular FormulaC27H22F2N2O
Molecular Weight428.48 g/mol
Exact Mass428.17
IUPAC NameN-[3-fluoro-4-(2-fluorophenyl)phenyl]-3,6-dimethyl-2-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(-c2c(C)ccc(C)c2C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)c1
InChIInChI=1S/C27H22F2N2O/c1-16-12-13-30-24(14-16)25-17(2)8-9-18(3)26(25)27(32)31-19-10-11-21(23(29)15-19)20-6-4-5-7-22(20)28/h4-15H,1-3H3,(H,31,32)
InChIKeyPULCKCIZQNUEEN-UHFFFAOYSA-N
XLogP6.87
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3,6-dimethyl-2-(4-methyl-2-pyridinyl)benzamide?
The IUPAC name of N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3,6-dimethyl-2-(4-methyl-2-pyridinyl)benzamide (CID 118518797) is N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3,6-dimethyl-2-(4-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3,6-dimethyl-2-(4-methyl-2-pyridinyl)benzamide?
The canonical SMILES for N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3,6-dimethyl-2-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(-c2c(C)ccc(C)c2C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)c1.
What is the InChIKey of N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3,6-dimethyl-2-(4-methyl-2-pyridinyl)benzamide?
The InChIKey is PULCKCIZQNUEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O/c1-16-12-13-30-24(14-16)25-17(2)8-9-18(3)26(25)27(32)31-19-10-11-21(23(29)15-19)20-6-4-5-7-22(20)28/h4-15H,1-3H3,(H,31,32).
What are the key properties of N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3,6-dimethyl-2-(4-methyl-2-pyridinyl)benzamide?
N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3,6-dimethyl-2-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 428.48 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3,6-dimethyl-2-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 118518797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).