2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide

C27H23F2N3O — CID 91447269

IUPAC2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide
SMILESCc1cccc(-c2ccc(CC(=O)Nc3ccc(-c4ccccn4)cn3)cc2C(C)(F)F)c1
InChIInChI=1S/C27H23F2N3O/c1-18-6-5-7-20(14-18)22-11-9-19(15-23(22)27(2,28)29)16-26(33)32-25-12-10-21(17-31-25)24-8-3-4-13-30-24/h3-15,17H,16H2,1-2H3,(H,31,32,33)
InChIKeyYSMOPSCETQOGQH-UHFFFAOYSA-N
MW443.50 g/mol
LogP6.41
Rot. Bonds6

About 2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide

2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide (PubChem CID 91447269) has the molecular formula C27H23F2N3O and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide
PubChem CID91447269
Molecular FormulaC27H23F2N3O
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide
SMILESCc1cccc(-c2ccc(CC(=O)Nc3ccc(-c4ccccn4)cn3)cc2C(C)(F)F)c1
InChIInChI=1S/C27H23F2N3O/c1-18-6-5-7-20(14-18)22-11-9-19(15-23(22)27(2,28)29)16-26(33)32-25-12-10-21(17-31-25)24-8-3-4-13-30-24/h3-15,17H,16H2,1-2H3,(H,31,32,33)
InChIKeyYSMOPSCETQOGQH-UHFFFAOYSA-N
XLogP6.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide?
The IUPAC name of 2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide (CID 91447269) is 2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide is Cc1cccc(-c2ccc(CC(=O)Nc3ccc(-c4ccccn4)cn3)cc2C(C)(F)F)c1.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide?
The InChIKey is YSMOPSCETQOGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O/c1-18-6-5-7-20(14-18)22-11-9-19(15-23(22)27(2,28)29)16-26(33)32-25-12-10-21(17-31-25)24-8-3-4-13-30-24/h3-15,17H,16H2,1-2H3,(H,31,32,33).
What are the key properties of 2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide?
2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide has a molecular weight of 443.50 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide is sourced from PubChem (CID 91447269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).