N-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide

C29H34F3N5O2 — CID 83279689

IUPACN-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOCc1nc(-c2ccccc2)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H34F3N5O2/c1-28(2,3)35-27(38)37-15-13-36(14-16-37)26-23(18-20-9-8-12-22(17-20)29(30,31)32)24(19-39-4)33-25(34-26)21-10-6-5-7-11-21/h5-12,17H,13-16,18-19H2,1-4H3,(H,35,38)
InChIKeyFAZYRCRPXLKBDE-UHFFFAOYSA-N
MW541.62 g/mol
LogP5.53
Rot. Bonds6

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

N-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 83279689) has the molecular formula C29H34F3N5O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is N-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID83279689
Molecular FormulaC29H34F3N5O2
Molecular Weight541.62 g/mol
Exact Mass541.27
IUPAC NameN-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOCc1nc(-c2ccccc2)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H34F3N5O2/c1-28(2,3)35-27(38)37-15-13-36(14-16-37)26-23(18-20-9-8-12-22(17-20)29(30,31)32)24(19-39-4)33-25(34-26)21-10-6-5-7-11-21/h5-12,17H,13-16,18-19H2,1-4H3,(H,35,38)
InChIKeyFAZYRCRPXLKBDE-UHFFFAOYSA-N
XLogP5.53
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.53
H-Bond Donors ≤ 51
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
4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 83283162
4-[6-(methoxymethyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 83286397
1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 83279385
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
N-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide
CID 83286415
(2R)-1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 93224597
1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 83282860
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
N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42802113
2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633193

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide (CID 83279689) is N-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide is COCc1nc(-c2ccccc2)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is FAZYRCRPXLKBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O2/c1-28(2,3)35-27(38)37-15-13-36(14-16-37)26-23(18-20-9-8-12-22(17-20)29(30,31)32)24(19-39-4)33-25(34-26)21-10-6-5-7-11-21/h5-12,17H,13-16,18-19H2,1-4H3,(H,35,38).
What are the key properties of N-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
N-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 83279689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).