(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide

C18H19F3N4O2 — CID 122517067

IUPAC(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide
SMILESNCc1cc(O[C@H]2CCN(C(=O)Nc3ccccc3)C2)nc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O2/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/h1-5,8-9,14H,6-7,10-11,22H2,(H,23,26)/t14-/m0/s1
InChIKeyZWHOTPNCEFWATE-AWEZNQCLSA-N
MW380.37 g/mol
LogP3.24
Rot. Bonds4

About (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide

(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide (PubChem CID 122517067) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide
PubChem CID122517067
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide
SMILESNCc1cc(O[C@H]2CCN(C(=O)Nc3ccccc3)C2)nc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O2/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/h1-5,8-9,14H,6-7,10-11,22H2,(H,23,26)/t14-/m0/s1
InChIKeyZWHOTPNCEFWATE-AWEZNQCLSA-N
XLogP3.24
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide (CID 122517067) is (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide is NCc1cc(O[C@H]2CCN(C(=O)Nc3ccccc3)C2)nc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide?
The InChIKey is ZWHOTPNCEFWATE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19F3N4O2/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/h1-5,8-9,14H,6-7,10-11,22H2,(H,23,26)/t14-/m0/s1.
What are the key properties of (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide?
(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide has a molecular weight of 380.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 122517067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).