2-(piperidin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C21H22F6N4O3 — CID 122516005

IUPAC2-(piperidin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cccnc1NCC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21F3N4O.C2HF3O2/c20-19(21,22)14-3-5-15(6-4-14)26-18(27)16-2-1-9-24-17(16)25-12-13-7-10-23-11-8-13;3-2(4,5)1(6)7/h1-6,9,13,23H,7-8,10-12H2,(H,24,25)(H,26,27);(H,6,7)
InChIKeyXXACWZZVMODRSK-UHFFFAOYSA-N
MW492.42 g/mol
LogP4.40
Rot. Bonds5

About 2-(piperidin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

2-(piperidin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 122516005) has the molecular formula C21H22F6N4O3 and a molecular weight of 492.42 g/mol. Its IUPAC name is 2-(piperidin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(piperidin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID122516005
Molecular FormulaC21H22F6N4O3
Molecular Weight492.42 g/mol
Exact Mass492.16
IUPAC Name2-(piperidin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cccnc1NCC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21F3N4O.C2HF3O2/c20-19(21,22)14-3-5-15(6-4-14)26-18(27)16-2-1-9-24-17(16)25-12-13-7-10-23-11-8-13;3-2(4,5)1(6)7/h1-6,9,13,23H,7-8,10-12H2,(H,24,25)(H,26,27);(H,6,7)
InChIKeyXXACWZZVMODRSK-UHFFFAOYSA-N
XLogP4.40
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(piperidin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 122516005) is 2-(piperidin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(piperidin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(piperidin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(C(F)(F)F)cc1)c1cccnc1NCC1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(piperidin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XXACWZZVMODRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O.C2HF3O2/c20-19(21,22)14-3-5-15(6-4-14)26-18(27)16-2-1-9-24-17(16)25-12-13-7-10-23-11-8-13;3-2(4,5)1(6)7/h1-6,9,13,23H,7-8,10-12H2,(H,24,25)(H,26,27);(H,6,7).
What are the key properties of 2-(piperidin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
2-(piperidin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122516005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).