N-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine

C27H33F3N6 — CID 164613478

IUPACN-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine
SMILESFC(F)(F)c1cccc(CN2CCN(c3nnc(NCCN4CCCCC4)c4ccccc34)CC2)c1
InChIInChI=1S/C27H33F3N6/c28-27(29,30)22-8-6-7-21(19-22)20-35-15-17-36(18-16-35)26-24-10-3-2-9-23(24)25(32-33-26)31-11-14-34-12-4-1-5-13-34/h2-3,6-10,19H,1,4-5,11-18,20H2,(H,31,32)
InChIKeyRZWLKBKPAICZHS-UHFFFAOYSA-N
MW498.60 g/mol
LogP4.87
Rot. Bonds7

About N-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine

N-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine (PubChem CID 164613478) has the molecular formula C27H33F3N6 and a molecular weight of 498.60 g/mol. Its IUPAC name is N-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine.

Molecular Properties

Compound NameN-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine
PubChem CID164613478
Molecular FormulaC27H33F3N6
Molecular Weight498.60 g/mol
Exact Mass498.27
IUPAC NameN-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine
SMILESFC(F)(F)c1cccc(CN2CCN(c3nnc(NCCN4CCCCC4)c4ccccc34)CC2)c1
InChIInChI=1S/C27H33F3N6/c28-27(29,30)22-8-6-7-21(19-22)20-35-15-17-36(18-16-35)26-24-10-3-2-9-23(24)25(32-33-26)31-11-14-34-12-4-1-5-13-34/h2-3,6-10,19H,1,4-5,11-18,20H2,(H,31,32)
InChIKeyRZWLKBKPAICZHS-UHFFFAOYSA-N
XLogP4.87
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine with MolForge

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Related Compounds

N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 54807271
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CID 63387970
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
4-methyl-N-(2-pyrrolidin-1-ylethyl)phthalazin-1-amine
CID 60659900
1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 9339294
1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one
CID 102246471
(2S)-N-(2-piperidin-1-ylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 757431
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906053
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
4-N-benzyl-6-piperidin-1-yl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine
CID 23984522
N,N-dimethyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-2-amine
CID 154575829

Frequently Asked Questions

What is the IUPAC name of N-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine?
The IUPAC name of N-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine (CID 164613478) is N-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine.
What is the SMILES notation for N-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine?
The canonical SMILES for N-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine is FC(F)(F)c1cccc(CN2CCN(c3nnc(NCCN4CCCCC4)c4ccccc34)CC2)c1.
What is the InChIKey of N-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine?
The InChIKey is RZWLKBKPAICZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6/c28-27(29,30)22-8-6-7-21(19-22)20-35-15-17-36(18-16-35)26-24-10-3-2-9-23(24)25(32-33-26)31-11-14-34-12-4-1-5-13-34/h2-3,6-10,19H,1,4-5,11-18,20H2,(H,31,32).
What are the key properties of N-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine?
N-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine has a molecular weight of 498.60 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperidin-1-ylethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine is sourced from PubChem (CID 164613478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).