[4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine

C28H24F6N6 — CID 151664722

IUPAC[4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine
SMILESNCc1ccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2-c2ccccc2)cc1
InChIInChI=1S/C28H24F6N6/c29-27(30,31)21-10-11-22(36-17-21)39-12-14-40(15-13-39)25-23(19-4-2-1-3-5-19)24(37-26(38-25)28(32,33)34)20-8-6-18(16-35)7-9-20/h1-11,17H,12-16,35H2
InChIKeyQXGSGBYSPZDKJJ-UHFFFAOYSA-N
MW558.53 g/mol
LogP6.03
Rot. Bonds5

About [4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine

[4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine (PubChem CID 151664722) has the molecular formula C28H24F6N6 and a molecular weight of 558.53 g/mol. Its IUPAC name is [4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine
PubChem CID151664722
Molecular FormulaC28H24F6N6
Molecular Weight558.53 g/mol
Exact Mass558.20
IUPAC Name[4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine
SMILESNCc1ccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2-c2ccccc2)cc1
InChIInChI=1S/C28H24F6N6/c29-27(30,31)21-10-11-22(36-17-21)39-12-14-40(15-13-39)25-23(19-4-2-1-3-5-19)24(37-26(38-25)28(32,33)34)20-8-6-18(16-35)7-9-20/h1-11,17H,12-16,35H2
InChIKeyQXGSGBYSPZDKJJ-UHFFFAOYSA-N
XLogP6.03
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.53
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline
CID 143840082
2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 27122809
[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]methanamine
CID 162561444
O-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine
CID 58922950
6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridin-3-amine
CID 2741603
3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
CID 24961953
2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole
CID 71177896
2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydroisoindole
CID 171327222
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 24960492
1-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 45277944
2-(2,3-difluorophenyl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline
CID 46096483

Frequently Asked Questions

What is the IUPAC name of [4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine?
The IUPAC name of [4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine (CID 151664722) is [4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine.
What is the SMILES notation for [4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine?
The canonical SMILES for [4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine is NCc1ccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2-c2ccccc2)cc1.
What is the InChIKey of [4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine?
The InChIKey is QXGSGBYSPZDKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N6/c29-27(30,31)21-10-11-22(36-17-21)39-12-14-40(15-13-39)25-23(19-4-2-1-3-5-19)24(37-26(38-25)28(32,33)34)20-8-6-18(16-35)7-9-20/h1-11,17H,12-16,35H2.
What are the key properties of [4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine?
[4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine has a molecular weight of 558.53 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine is sourced from PubChem (CID 151664722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).