N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]phthalazin-1-amine

C32H28F3N5O — CID 164617608

IUPACN-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]phthalazin-1-amine
SMILESFC(F)(F)c1cccc(CNc2ccc(-c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)cc2)c1
InChIInChI=1S/C32H28F3N5O/c33-32(34,35)24-5-3-4-22(20-24)21-36-25-10-8-23(9-11-25)30-28-6-1-2-7-29(28)31(39-38-30)37-26-12-14-27(15-13-26)40-16-18-41-19-17-40/h1-15,20,36H,16-19,21H2,(H,37,39)
InChIKeySIOGRONIOOPFFO-UHFFFAOYSA-N
MW555.60 g/mol
LogP7.51
Rot. Bonds7

About N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]phthalazin-1-amine

N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]phthalazin-1-amine (PubChem CID 164617608) has the molecular formula C32H28F3N5O and a molecular weight of 555.60 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]phthalazin-1-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]phthalazin-1-amine
PubChem CID164617608
Molecular FormulaC32H28F3N5O
Molecular Weight555.60 g/mol
Exact Mass555.22
IUPAC NameN-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]phthalazin-1-amine
SMILESFC(F)(F)c1cccc(CNc2ccc(-c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)cc2)c1
InChIInChI=1S/C32H28F3N5O/c33-32(34,35)24-5-3-4-22(20-24)21-36-25-10-8-23(9-11-25)30-28-6-1-2-7-29(28)31(39-38-30)37-26-12-14-27(15-13-26)40-16-18-41-19-17-40/h1-15,20,36H,16-19,21H2,(H,37,39)
InChIKeySIOGRONIOOPFFO-UHFFFAOYSA-N
XLogP7.51
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 117086891
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N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
8-(4-morpholin-4-ylanilino)-4-[3-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one
CID 58093993
N-(4-morpholin-4-ylphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138160
5-(6-morpholin-4-yl-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 117088244
N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 142068778
4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28878737
6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 3711625
N-(4-tert-butylphenyl)-4-(2-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine
CID 11374021
N-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide
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4-(chloromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 65025403

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]phthalazin-1-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]phthalazin-1-amine (CID 164617608) is N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]phthalazin-1-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]phthalazin-1-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]phthalazin-1-amine is FC(F)(F)c1cccc(CNc2ccc(-c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)cc2)c1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]phthalazin-1-amine?
The InChIKey is SIOGRONIOOPFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O/c33-32(34,35)24-5-3-4-22(20-24)21-36-25-10-8-23(9-11-25)30-28-6-1-2-7-29(28)31(39-38-30)37-26-12-14-27(15-13-26)40-16-18-41-19-17-40/h1-15,20,36H,16-19,21H2,(H,37,39).
What are the key properties of N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]phthalazin-1-amine?
N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]phthalazin-1-amine has a molecular weight of 555.60 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 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]methylamino]phenyl]phthalazin-1-amine is sourced from PubChem (CID 164617608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).