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

C30H31F3N6O2 — CID 164627628

IUPACN-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine
SMILESFC(F)(F)Oc1cccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1
InChIInChI=1S/C30H31F3N6O2/c31-30(32,33)41-25-5-3-4-22(20-25)21-37-12-14-39(15-13-37)29-27-7-2-1-6-26(27)28(35-36-29)34-23-8-10-24(11-9-23)38-16-18-40-19-17-38/h1-11,20H,12-19,21H2,(H,34,35)
InChIKeyMFIBAZIDVLBCCH-UHFFFAOYSA-N
MW564.61 g/mol
LogP5.43
Rot. Bonds7

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

N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine (PubChem CID 164627628) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine
PubChem CID164627628
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC NameN-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine
SMILESFC(F)(F)Oc1cccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1
InChIInChI=1S/C30H31F3N6O2/c31-30(32,33)41-25-5-3-4-22(20-25)21-37-12-14-39(15-13-37)29-27-7-2-1-6-26(27)28(35-36-29)34-23-8-10-24(11-9-23)38-16-18-40-19-17-38/h1-11,20H,12-19,21H2,(H,34,35)
InChIKeyMFIBAZIDVLBCCH-UHFFFAOYSA-N
XLogP5.43
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine (CID 164627628) is N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine is FC(F)(F)Oc1cccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine?
The InChIKey is MFIBAZIDVLBCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c31-30(32,33)41-25-5-3-4-22(20-25)21-37-12-14-39(15-13-37)29-27-7-2-1-6-26(27)28(35-36-29)34-23-8-10-24(11-9-23)38-16-18-40-19-17-38/h1-11,20H,12-19,21H2,(H,34,35).
What are the key properties of N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine?
N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine has a molecular weight of 564.61 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine is sourced from PubChem (CID 164627628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).