2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide

C26H24F6N2O — CID 72544411

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide
SMILESCc1cc(-c2ccc(NC(=O)C(CC(C)C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C26H24F6N2O/c1-15(2)10-23(19-12-20(25(27,28)29)14-21(13-19)26(30,31)32)24(35)34-22-6-4-17(5-7-22)18-8-9-33-16(3)11-18/h4-9,11-15,23H,10H2,1-3H3,(H,34,35)
InChIKeyTXQZSXOFAACSKK-UHFFFAOYSA-N
MW494.48 g/mol
LogP7.86
Rot. Bonds6

About 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide

2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide (PubChem CID 72544411) has the molecular formula C26H24F6N2O and a molecular weight of 494.48 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide
PubChem CID72544411
Molecular FormulaC26H24F6N2O
Molecular Weight494.48 g/mol
Exact Mass494.18
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide
SMILESCc1cc(-c2ccc(NC(=O)C(CC(C)C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C26H24F6N2O/c1-15(2)10-23(19-12-20(25(27,28)29)14-21(13-19)26(30,31)32)24(35)34-22-6-4-17(5-7-22)18-8-9-33-16(3)11-18/h4-9,11-15,23H,10H2,1-3H3,(H,34,35)
InChIKeyTXQZSXOFAACSKK-UHFFFAOYSA-N
XLogP7.86
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide (CID 72544411) is 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide is Cc1cc(-c2ccc(NC(=O)C(CC(C)C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide?
The InChIKey is TXQZSXOFAACSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6N2O/c1-15(2)10-23(19-12-20(25(27,28)29)14-21(13-19)26(30,31)32)24(35)34-22-6-4-17(5-7-22)18-8-9-33-16(3)11-18/h4-9,11-15,23H,10H2,1-3H3,(H,34,35).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide has a molecular weight of 494.48 g/mol, XLogP of 7.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide is sourced from PubChem (CID 72544411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).