3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide

C23H21F5N2O2 — CID 142605744

IUPAC3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3C4CCC[C@@H]3CC4)c2)cc(F)c1F
InChIInChI=1S/C23H21F5N2O2/c1-12-9-14(11-19(25)20(12)26)29-21(31)13-5-8-18(24)17(10-13)23(27,28)22(32)30-15-3-2-4-16(30)7-6-15/h5,8-11,15-16H,2-4,6-7H2,1H3,(H,29,31)/t15-,16?/m1/s1
InChIKeyXRCPARICEVOSDD-AAFJCEBUSA-N
MW452.42 g/mol
LogP5.30
Rot. Bonds4

About 3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide

3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide (PubChem CID 142605744) has the molecular formula C23H21F5N2O2 and a molecular weight of 452.42 g/mol. Its IUPAC name is 3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide
PubChem CID142605744
Molecular FormulaC23H21F5N2O2
Molecular Weight452.42 g/mol
Exact Mass452.15
IUPAC Name3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3C4CCC[C@@H]3CC4)c2)cc(F)c1F
InChIInChI=1S/C23H21F5N2O2/c1-12-9-14(11-19(25)20(12)26)29-21(31)13-5-8-18(24)17(10-13)23(27,28)22(32)30-15-3-2-4-16(30)7-6-15/h5,8-11,15-16H,2-4,6-7H2,1H3,(H,29,31)/t15-,16?/m1/s1
InChIKeyXRCPARICEVOSDD-AAFJCEBUSA-N
XLogP5.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide?
The IUPAC name of 3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide (CID 142605744) is 3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide.
What is the SMILES notation for 3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide?
The canonical SMILES for 3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide is Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3C4CCC[C@@H]3CC4)c2)cc(F)c1F.
What is the InChIKey of 3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide?
The InChIKey is XRCPARICEVOSDD-AAFJCEBUSA-N. The full InChI is InChI=1S/C23H21F5N2O2/c1-12-9-14(11-19(25)20(12)26)29-21(31)13-5-8-18(24)17(10-13)23(27,28)22(32)30-15-3-2-4-16(30)7-6-15/h5,8-11,15-16H,2-4,6-7H2,1H3,(H,29,31)/t15-,16?/m1/s1.
What are the key properties of 3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide?
3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide has a molecular weight of 452.42 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide is sourced from PubChem (CID 142605744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).