N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide

C22H22F4N6O — CID 54214020

IUPACN-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide
SMILESO=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1cccc(F)c1C(F)(F)F
InChIInChI=1S/C22H22F4N6O/c23-17-6-3-4-15(20(17)22(24,25)26)13-29-19(33)12-16-5-1-2-10-32(16)18-7-8-28-21(30-18)31-11-9-27-14-31/h3-4,6-9,11,14,16H,1-2,5,10,12-13H2,(H,29,33)
InChIKeyPXWIVUOBHHXJJD-UHFFFAOYSA-N
MW462.45 g/mol
LogP3.89
Rot. Bonds6

About N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide

N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide (PubChem CID 54214020) has the molecular formula C22H22F4N6O and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide
PubChem CID54214020
Molecular FormulaC22H22F4N6O
Molecular Weight462.45 g/mol
Exact Mass462.18
IUPAC NameN-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide
SMILESO=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1cccc(F)c1C(F)(F)F
InChIInChI=1S/C22H22F4N6O/c23-17-6-3-4-15(20(17)22(24,25)26)13-29-19(33)12-16-5-1-2-10-32(16)18-7-8-28-21(30-18)31-11-9-27-14-31/h3-4,6-9,11,14,16H,1-2,5,10,12-13H2,(H,29,33)
InChIKeyPXWIVUOBHHXJJD-UHFFFAOYSA-N
XLogP3.89
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide?
The IUPAC name of N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide (CID 54214020) is N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide.
What is the SMILES notation for N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide?
The canonical SMILES for N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide is O=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1cccc(F)c1C(F)(F)F.
What is the InChIKey of N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide?
The InChIKey is PXWIVUOBHHXJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N6O/c23-17-6-3-4-15(20(17)22(24,25)26)13-29-19(33)12-16-5-1-2-10-32(16)18-7-8-28-21(30-18)31-11-9-27-14-31/h3-4,6-9,11,14,16H,1-2,5,10,12-13H2,(H,29,33).
What are the key properties of N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide?
N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide has a molecular weight of 462.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide is sourced from PubChem (CID 54214020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).