N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoquinolin-1-amine

C31H32F3N5O — CID 164612474

IUPACN-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoquinolin-1-amine
SMILESFC(F)(F)c1cccc(CN2CCN(c3cnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1
InChIInChI=1S/C31H32F3N5O/c32-31(33,34)24-5-3-4-23(20-24)22-37-12-14-39(15-13-37)29-21-35-30(28-7-2-1-6-27(28)29)36-25-8-10-26(11-9-25)38-16-18-40-19-17-38/h1-11,20-21H,12-19,22H2,(H,35,36)
InChIKeyYWJZKGVVRMJJKA-UHFFFAOYSA-N
MW547.63 g/mol
LogP6.16
Rot. Bonds6

About N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoquinolin-1-amine

N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoquinolin-1-amine (PubChem CID 164612474) has the molecular formula C31H32F3N5O and a molecular weight of 547.63 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoquinolin-1-amine
PubChem CID164612474
Molecular FormulaC31H32F3N5O
Molecular Weight547.63 g/mol
Exact Mass547.26
IUPAC NameN-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoquinolin-1-amine
SMILESFC(F)(F)c1cccc(CN2CCN(c3cnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1
InChIInChI=1S/C31H32F3N5O/c32-31(33,34)24-5-3-4-23(20-24)22-37-12-14-39(15-13-37)29-21-35-30(28-7-2-1-6-27(28)29)36-25-8-10-26(11-9-25)38-16-18-40-19-17-38/h1-11,20-21H,12-19,22H2,(H,35,36)
InChIKeyYWJZKGVVRMJJKA-UHFFFAOYSA-N
XLogP6.16
TPSA43.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoquinolin-1-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoquinolin-1-amine (CID 164612474) is N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoquinolin-1-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoquinolin-1-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoquinolin-1-amine is FC(F)(F)c1cccc(CN2CCN(c3cnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoquinolin-1-amine?
The InChIKey is YWJZKGVVRMJJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O/c32-31(33,34)24-5-3-4-23(20-24)22-37-12-14-39(15-13-37)29-21-35-30(28-7-2-1-6-27(28)29)36-25-8-10-26(11-9-25)38-16-18-40-19-17-38/h1-11,20-21H,12-19,22H2,(H,35,36).
What are the key properties of N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoquinolin-1-amine?
N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoquinolin-1-amine has a molecular weight of 547.63 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoquinolin-1-amine is sourced from PubChem (CID 164612474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).