4-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid

C21H22F6N4O4 — CID 122516912

IUPAC4-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCc1cc(OC2CCN(C(=O)Nc3ccccc3)CC2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21F3N4O2.C2HF3O2/c20-19(21,22)16-10-13(12-23)11-17(25-16)28-15-6-8-26(9-7-15)18(27)24-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,10-11,15H,6-9,12,23H2,(H,24,27);(H,6,7)
InChIKeyFMZSTXIWYPNSGR-UHFFFAOYSA-N
MW508.42 g/mol
LogP4.27
Rot. Bonds4

About 4-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid

4-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 122516912) has the molecular formula C21H22F6N4O4 and a molecular weight of 508.42 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID122516912
Molecular FormulaC21H22F6N4O4
Molecular Weight508.42 g/mol
Exact Mass508.15
IUPAC Name4-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCc1cc(OC2CCN(C(=O)Nc3ccccc3)CC2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21F3N4O2.C2HF3O2/c20-19(21,22)16-10-13(12-23)11-17(25-16)28-15-6-8-26(9-7-15)18(27)24-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,10-11,15H,6-9,12,23H2,(H,24,27);(H,6,7)
InChIKeyFMZSTXIWYPNSGR-UHFFFAOYSA-N
XLogP4.27
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 122516912) is 4-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid is NCc1cc(OC2CCN(C(=O)Nc3ccccc3)CC2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FMZSTXIWYPNSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2.C2HF3O2/c20-19(21,22)16-10-13(12-23)11-17(25-16)28-15-6-8-26(9-7-15)18(27)24-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,10-11,15H,6-9,12,23H2,(H,24,27);(H,6,7).
What are the key properties of 4-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
4-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 508.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122516912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).