1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one

C30H35F3N4O — CID 46131495

IUPAC1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCN(c2nc(-c3cccc(C(F)(F)F)c3)nc(C)c2Cc2ccccc2)CC1
InChIInChI=1S/C30H35F3N4O/c1-3-4-5-9-15-27(38)36-16-18-37(19-17-36)29-26(20-23-11-7-6-8-12-23)22(2)34-28(35-29)24-13-10-14-25(21-24)30(31,32)33/h6-8,10-14,21H,3-5,9,15-20H2,1-2H3
InChIKeyXHSYSXFZHUTELT-UHFFFAOYSA-N
MW524.63 g/mol
LogP6.68
Rot. Bonds9

About 1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one

1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one (PubChem CID 46131495) has the molecular formula C30H35F3N4O and a molecular weight of 524.63 g/mol. Its IUPAC name is 1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one
PubChem CID46131495
Molecular FormulaC30H35F3N4O
Molecular Weight524.63 g/mol
Exact Mass524.28
IUPAC Name1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCN(c2nc(-c3cccc(C(F)(F)F)c3)nc(C)c2Cc2ccccc2)CC1
InChIInChI=1S/C30H35F3N4O/c1-3-4-5-9-15-27(38)36-16-18-37(19-17-36)29-26(20-23-11-7-6-8-12-23)22(2)34-28(35-29)24-13-10-14-25(21-24)30(31,32)33/h6-8,10-14,21H,3-5,9,15-20H2,1-2H3
InChIKeyXHSYSXFZHUTELT-UHFFFAOYSA-N
XLogP6.68
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one with MolForge

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Related Compounds

(2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one
CID 93122429
(4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802412
(2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122418
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-cyclopropylmethanone
CID 5181766
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 3452300
1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one
CID 5190621
1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one
CID 3518480
[3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42666888
1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 46076696
1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 83284454
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42802580
(3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93122039

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one?
The IUPAC name of 1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one (CID 46131495) is 1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one.
What is the SMILES notation for 1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one?
The canonical SMILES for 1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one is CCCCCCC(=O)N1CCN(c2nc(-c3cccc(C(F)(F)F)c3)nc(C)c2Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one?
The InChIKey is XHSYSXFZHUTELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O/c1-3-4-5-9-15-27(38)36-16-18-37(19-17-36)29-26(20-23-11-7-6-8-12-23)22(2)34-28(35-29)24-13-10-14-25(21-24)30(31,32)33/h6-8,10-14,21H,3-5,9,15-20H2,1-2H3.
What are the key properties of 1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one?
1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one has a molecular weight of 524.63 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one is sourced from PubChem (CID 46131495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).