(3R)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C20H20F6N4O4 — CID 122516814

IUPAC(3R)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCc1cc(O[C@@H]2CCN(C(=O)Nc3ccccc3)C2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F3N4O2.C2HF3O2/c19-18(20,21)15-8-12(10-22)9-16(24-15)27-14-6-7-25(11-14)17(26)23-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-5,8-9,14H,6-7,10-11,22H2,(H,23,26);(H,6,7)/t14-;/m1./s1
InChIKeyGZGODQFNMCWYCA-PFEQFJNWSA-N
MW494.39 g/mol
LogP3.88
Rot. Bonds4

About (3R)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

(3R)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 122516814) has the molecular formula C20H20F6N4O4 and a molecular weight of 494.39 g/mol. Its IUPAC name is (3R)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID122516814
Molecular FormulaC20H20F6N4O4
Molecular Weight494.39 g/mol
Exact Mass494.14
IUPAC Name(3R)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCc1cc(O[C@@H]2CCN(C(=O)Nc3ccccc3)C2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F3N4O2.C2HF3O2/c19-18(20,21)15-8-12(10-22)9-16(24-15)27-14-6-7-25(11-14)17(26)23-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-5,8-9,14H,6-7,10-11,22H2,(H,23,26);(H,6,7)/t14-;/m1./s1
InChIKeyGZGODQFNMCWYCA-PFEQFJNWSA-N
XLogP3.88
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 122516814) is (3R)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is NCc1cc(O[C@@H]2CCN(C(=O)Nc3ccccc3)C2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GZGODQFNMCWYCA-PFEQFJNWSA-N. The full InChI is InChI=1S/C18H19F3N4O2.C2HF3O2/c19-18(20,21)15-8-12(10-22)9-16(24-15)27-14-6-7-25(11-14)17(26)23-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-5,8-9,14H,6-7,10-11,22H2,(H,23,26);(H,6,7)/t14-;/m1./s1.
What are the key properties of (3R)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
(3R)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 494.39 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122516814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).