N-[3,3,3-trifluoro-1-[6-(3-methyl-1,2-oxazol-5-yl)isoquinolin-3-yl]propyl]piperidine-4-carboxamide

C22H23F3N4O2 — CID 140816436

IUPACN-[3,3,3-trifluoro-1-[6-(3-methyl-1,2-oxazol-5-yl)isoquinolin-3-yl]propyl]piperidine-4-carboxamide
SMILESCc1cc(-c2ccc3cnc(C(CC(F)(F)F)NC(=O)C4CCNCC4)cc3c2)on1
InChIInChI=1S/C22H23F3N4O2/c1-13-8-20(31-29-13)15-2-3-16-12-27-18(10-17(16)9-15)19(11-22(23,24)25)28-21(30)14-4-6-26-7-5-14/h2-3,8-10,12,14,19,26H,4-7,11H2,1H3,(H,28,30)
InChIKeyCVANXHZHJXZFDQ-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.31
Rot. Bonds5

About N-[3,3,3-trifluoro-1-[6-(3-methyl-1,2-oxazol-5-yl)isoquinolin-3-yl]propyl]piperidine-4-carboxamide

N-[3,3,3-trifluoro-1-[6-(3-methyl-1,2-oxazol-5-yl)isoquinolin-3-yl]propyl]piperidine-4-carboxamide (PubChem CID 140816436) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[3,3,3-trifluoro-1-[6-(3-methyl-1,2-oxazol-5-yl)isoquinolin-3-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3,3,3-trifluoro-1-[6-(3-methyl-1,2-oxazol-5-yl)isoquinolin-3-yl]propyl]piperidine-4-carboxamide
PubChem CID140816436
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC NameN-[3,3,3-trifluoro-1-[6-(3-methyl-1,2-oxazol-5-yl)isoquinolin-3-yl]propyl]piperidine-4-carboxamide
SMILESCc1cc(-c2ccc3cnc(C(CC(F)(F)F)NC(=O)C4CCNCC4)cc3c2)on1
InChIInChI=1S/C22H23F3N4O2/c1-13-8-20(31-29-13)15-2-3-16-12-27-18(10-17(16)9-15)19(11-22(23,24)25)28-21(30)14-4-6-26-7-5-14/h2-3,8-10,12,14,19,26H,4-7,11H2,1H3,(H,28,30)
InChIKeyCVANXHZHJXZFDQ-UHFFFAOYSA-N
XLogP4.31
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,3,3-trifluoro-1-[6-(3-methyl-1,2-oxazol-5-yl)isoquinolin-3-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of N-[3,3,3-trifluoro-1-[6-(3-methyl-1,2-oxazol-5-yl)isoquinolin-3-yl]propyl]piperidine-4-carboxamide (CID 140816436) is N-[3,3,3-trifluoro-1-[6-(3-methyl-1,2-oxazol-5-yl)isoquinolin-3-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3,3,3-trifluoro-1-[6-(3-methyl-1,2-oxazol-5-yl)isoquinolin-3-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3,3,3-trifluoro-1-[6-(3-methyl-1,2-oxazol-5-yl)isoquinolin-3-yl]propyl]piperidine-4-carboxamide is Cc1cc(-c2ccc3cnc(C(CC(F)(F)F)NC(=O)C4CCNCC4)cc3c2)on1.
What is the InChIKey of N-[3,3,3-trifluoro-1-[6-(3-methyl-1,2-oxazol-5-yl)isoquinolin-3-yl]propyl]piperidine-4-carboxamide?
The InChIKey is CVANXHZHJXZFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-13-8-20(31-29-13)15-2-3-16-12-27-18(10-17(16)9-15)19(11-22(23,24)25)28-21(30)14-4-6-26-7-5-14/h2-3,8-10,12,14,19,26H,4-7,11H2,1H3,(H,28,30).
What are the key properties of N-[3,3,3-trifluoro-1-[6-(3-methyl-1,2-oxazol-5-yl)isoquinolin-3-yl]propyl]piperidine-4-carboxamide?
N-[3,3,3-trifluoro-1-[6-(3-methyl-1,2-oxazol-5-yl)isoquinolin-3-yl]propyl]piperidine-4-carboxamide has a molecular weight of 432.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3,3-trifluoro-1-[6-(3-methyl-1,2-oxazol-5-yl)isoquinolin-3-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 140816436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).