[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C21H24F3N5O — CID 53047594

IUPAC[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc(N2CCCC2)n1
InChIInChI=1S/C21H24F3N5O/c1-15-14-18(26-20(25-15)29-8-4-5-9-29)27-10-12-28(13-11-27)19(30)16-6-2-3-7-17(16)21(22,23)24/h2-3,6-7,14H,4-5,8-13H2,1H3
InChIKeySKGMZKDWWUMKLB-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.37
Rot. Bonds3

About [4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 53047594) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is [4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID53047594
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc(N2CCCC2)n1
InChIInChI=1S/C21H24F3N5O/c1-15-14-18(26-20(25-15)29-8-4-5-9-29)27-10-12-28(13-11-27)19(30)16-6-2-3-7-17(16)21(22,23)24/h2-3,6-7,14H,4-5,8-13H2,1H3
InChIKeySKGMZKDWWUMKLB-UHFFFAOYSA-N
XLogP3.37
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3,4-dihydro-1H-benzo[b]azepine-2,5-dione
CID 11237664
N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
CID 49867423
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
CID 23647109
4-fluoro-N-[2-[4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethyl]benzamide
CID 11741442
2-[4-(2-Methylbenzoyl)-1-piperazinyl]pyrimidine
CID 896524
2-[(4-Methyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1015601
3-(2-methanimidoyl-6-propylpyrimidin-4-yl)-N,N-dimethyl-5-(trifluoromethyl)benzamide
CID 52944021
2-[Benzyl-[3-(2-methanimidoyl-6-propylpyrimidin-4-yl)-5-(trifluoromethyl)benzoyl]amino]ethyl-dimethylazanium
CID 72200268
Phenyl{4-[4-(trifluoromethyl)-2-pyrimidinyl]-1,4-diazepan-1-yl}methanone
CID 2811906
(4,6-Dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide
CID 657790
N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-2-(4-methylpiperazin-1-yl)-4-o-tolylpyrimidine-5-carboxamide
CID 9850565
N-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]benzamide
CID 11494093

Frequently Asked Questions

What is the IUPAC name of [4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 53047594) is [4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is Cc1cc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc(N2CCCC2)n1.
What is the InChIKey of [4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is SKGMZKDWWUMKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-15-14-18(26-20(25-15)29-8-4-5-9-29)27-10-12-28(13-11-27)19(30)16-6-2-3-7-17(16)21(22,23)24/h2-3,6-7,14H,4-5,8-13H2,1H3.
What are the key properties of [4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 419.45 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 53047594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).