N-[(1-methylpiperidin-4-yl)methyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-6-amine

C23H26F3N3 — CID 175989394

IUPACN-[(1-methylpiperidin-4-yl)methyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-6-amine
SMILESCN1CCC(CNc2cc3c(cc2-c2ccc(C(F)(F)F)cc2)C=NCC3)CC1
InChIInChI=1S/C23H26F3N3/c1-29-10-7-16(8-11-29)14-28-22-13-18-6-9-27-15-19(18)12-21(22)17-2-4-20(5-3-17)23(24,25)26/h2-5,12-13,15-16,28H,6-11,14H2,1H3
InChIKeyKTHFKPUOYIJNBW-UHFFFAOYSA-N
MW401.48 g/mol
LogP5.10
Rot. Bonds4

About N-[(1-methylpiperidin-4-yl)methyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-6-amine

N-[(1-methylpiperidin-4-yl)methyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-6-amine (PubChem CID 175989394) has the molecular formula C23H26F3N3 and a molecular weight of 401.48 g/mol. Its IUPAC name is N-[(1-methylpiperidin-4-yl)methyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-6-amine.

Molecular Properties

Compound NameN-[(1-methylpiperidin-4-yl)methyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-6-amine
PubChem CID175989394
Molecular FormulaC23H26F3N3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC NameN-[(1-methylpiperidin-4-yl)methyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-6-amine
SMILESCN1CCC(CNc2cc3c(cc2-c2ccc(C(F)(F)F)cc2)C=NCC3)CC1
InChIInChI=1S/C23H26F3N3/c1-29-10-7-16(8-11-29)14-28-22-13-18-6-9-27-15-19(18)12-21(22)17-2-4-20(5-3-17)23(24,25)26/h2-5,12-13,15-16,28H,6-11,14H2,1H3
InChIKeyKTHFKPUOYIJNBW-UHFFFAOYSA-N
XLogP5.10
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-6-amine?
The IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-6-amine (CID 175989394) is N-[(1-methylpiperidin-4-yl)methyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-6-amine.
What is the SMILES notation for N-[(1-methylpiperidin-4-yl)methyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-6-amine?
The canonical SMILES for N-[(1-methylpiperidin-4-yl)methyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-6-amine is CN1CCC(CNc2cc3c(cc2-c2ccc(C(F)(F)F)cc2)C=NCC3)CC1.
What is the InChIKey of N-[(1-methylpiperidin-4-yl)methyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-6-amine?
The InChIKey is KTHFKPUOYIJNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3/c1-29-10-7-16(8-11-29)14-28-22-13-18-6-9-27-15-19(18)12-21(22)17-2-4-20(5-3-17)23(24,25)26/h2-5,12-13,15-16,28H,6-11,14H2,1H3.
What are the key properties of N-[(1-methylpiperidin-4-yl)methyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-6-amine?
N-[(1-methylpiperidin-4-yl)methyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-6-amine has a molecular weight of 401.48 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpiperidin-4-yl)methyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-6-amine is sourced from PubChem (CID 175989394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).