2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid

C22H22F4N6O3 — CID 166300525

IUPAC2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCNCC1)c1cnc(-c2cc(F)cc(Cn3ccnc3)c2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21FN6O.C2HF3O2/c21-17-8-14(12-27-6-5-23-13-27)7-15(9-17)19-24-10-16(11-25-19)20(28)26-18-1-3-22-4-2-18;3-2(4,5)1(6)7/h5-11,13,18,22H,1-4,12H2,(H,26,28);(H,6,7)
InChIKeyUIVAQJLZXRIRJX-UHFFFAOYSA-N
MW494.45 g/mol
LogP2.64
Rot. Bonds5

About 2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid

2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166300525) has the molecular formula C22H22F4N6O3 and a molecular weight of 494.45 g/mol. Its IUPAC name is 2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166300525
Molecular FormulaC22H22F4N6O3
Molecular Weight494.45 g/mol
Exact Mass494.17
IUPAC Name2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCNCC1)c1cnc(-c2cc(F)cc(Cn3ccnc3)c2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21FN6O.C2HF3O2/c21-17-8-14(12-27-6-5-23-13-27)7-15(9-17)19-24-10-16(11-25-19)20(28)26-18-1-3-22-4-2-18;3-2(4,5)1(6)7/h5-11,13,18,22H,1-4,12H2,(H,26,28);(H,6,7)
InChIKeyUIVAQJLZXRIRJX-UHFFFAOYSA-N
XLogP2.64
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 166300525) is 2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCNCC1)c1cnc(-c2cc(F)cc(Cn3ccnc3)c2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UIVAQJLZXRIRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O.C2HF3O2/c21-17-8-14(12-27-6-5-23-13-27)7-15(9-17)19-24-10-16(11-25-19)20(28)26-18-1-3-22-4-2-18;3-2(4,5)1(6)7/h5-11,13,18,22H,1-4,12H2,(H,26,28);(H,6,7).
What are the key properties of 2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 494.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166300525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).