(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

C20H24F3N3O4 — CID 117073225

IUPAC(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1cncc2cccc(NC3CCCN(C(=O)[C@H](C)O)C3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2.C2HF3O2/c1-12-9-19-10-14-5-3-7-16(17(12)14)20-15-6-4-8-21(11-15)18(23)13(2)22;3-2(4,5)1(6)7/h3,5,7,9-10,13,15,20,22H,4,6,8,11H2,1-2H3;(H,6,7)/t13-,15?;/m0./s1
InChIKeyGKULFUZGXXSTMW-WHDGWVTESA-N
MW427.42 g/mol
LogP2.96
Rot. Bonds3

About (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 117073225) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID117073225
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1cncc2cccc(NC3CCCN(C(=O)[C@H](C)O)C3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2.C2HF3O2/c1-12-9-19-10-14-5-3-7-16(17(12)14)20-15-6-4-8-21(11-15)18(23)13(2)22;3-2(4,5)1(6)7/h3,5,7,9-10,13,15,20,22H,4,6,8,11H2,1-2H3;(H,6,7)/t13-,15?;/m0./s1
InChIKeyGKULFUZGXXSTMW-WHDGWVTESA-N
XLogP2.96
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 117073225) is (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is Cc1cncc2cccc(NC3CCCN(C(=O)[C@H](C)O)C3)c12.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is GKULFUZGXXSTMW-WHDGWVTESA-N. The full InChI is InChI=1S/C18H23N3O2.C2HF3O2/c1-12-9-19-10-14-5-3-7-16(17(12)14)20-15-6-4-8-21(11-15)18(23)13(2)22;3-2(4,5)1(6)7/h3,5,7,9-10,13,15,20,22H,4,6,8,11H2,1-2H3;(H,6,7)/t13-,15?;/m0./s1.
What are the key properties of (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 427.42 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).