4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C23H26F3N3O — CID 6624265

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCC(CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C23H26F3N3O/c24-23(25,26)20-6-3-7-21(14-20)27-22(30)29-12-8-17(9-13-29)15-28-11-10-18-4-1-2-5-19(18)16-28/h1-7,14,17H,8-13,15-16H2,(H,27,30)
InChIKeyFPLKGXYGMABAFP-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.01
Rot. Bonds3

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 6624265) has the molecular formula C23H26F3N3O and a molecular weight of 417.48 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID6624265
Molecular FormulaC23H26F3N3O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCC(CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C23H26F3N3O/c24-23(25,26)20-6-3-7-21(14-20)27-22(30)29-12-8-17(9-13-29)15-28-11-10-18-4-1-2-5-19(18)16-28/h1-7,14,17H,8-13,15-16H2,(H,27,30)
InChIKeyFPLKGXYGMABAFP-UHFFFAOYSA-N
XLogP5.01
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 6624265) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)N1CCC(CN2CCc3ccccc3C2)CC1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is FPLKGXYGMABAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O/c24-23(25,26)20-6-3-7-21(14-20)27-22(30)29-12-8-17(9-13-29)15-28-11-10-18-4-1-2-5-19(18)16-28/h1-7,14,17H,8-13,15-16H2,(H,27,30).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 6624265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).