4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide

C27H30F3N5O2 — CID 83283162

IUPAC4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCOCc1nc(-c2ccccc2)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H30F3N5O2/c1-33(2)26(36)35-14-12-34(13-15-35)25-22(17-19-8-7-11-21(16-19)27(28,29)30)23(18-37-3)31-24(32-25)20-9-5-4-6-10-20/h4-11,16H,12-15,17-18H2,1-3H3
InChIKeyALUJLGCVHHPPBY-UHFFFAOYSA-N
MW513.56 g/mol
LogP4.70
Rot. Bonds6

About 4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide

4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 83283162) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID83283162
Molecular FormulaC27H30F3N5O2
Molecular Weight513.56 g/mol
Exact Mass513.24
IUPAC Name4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCOCc1nc(-c2ccccc2)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H30F3N5O2/c1-33(2)26(36)35-14-12-34(13-15-35)25-22(17-19-8-7-11-21(16-19)27(28,29)30)23(18-37-3)31-24(32-25)20-9-5-4-6-10-20/h4-11,16H,12-15,17-18H2,1-3H3
InChIKeyALUJLGCVHHPPBY-UHFFFAOYSA-N
XLogP4.70
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 83284454
N-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 83279689
1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 83279385
4-[6-(methoxymethyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 83286397
1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 83282860
cyclopropyl-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 83282859
1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one
CID 46131495
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
CID 4144430
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
(2R)-1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 93224597
2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633193
1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 42844322

Frequently Asked Questions

What is the IUPAC name of 4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide (CID 83283162) is 4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide is COCc1nc(-c2ccccc2)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is ALUJLGCVHHPPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-33(2)26(36)35-14-12-34(13-15-35)25-22(17-19-8-7-11-21(16-19)27(28,29)30)23(18-37-3)31-24(32-25)20-9-5-4-6-10-20/h4-11,16H,12-15,17-18H2,1-3H3.
What are the key properties of 4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 83283162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).