4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

C30H30F4N8O — CID 11157653

IUPAC4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(CCF)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIInChI=1S/C30H30F4N8O/c1-20-2-5-24(15-27(20)40-29-37-8-6-26(39-29)23-16-35-19-36-17-23)38-28(43)21-3-4-22(25(14-21)30(32,33)34)18-42-12-10-41(9-7-31)11-13-42/h2-6,8,14-17,19H,7,9-13,18H2,1H3,(H,38,43)(H,37,39,40)
InChIKeySUAISGRCYDCEFA-UHFFFAOYSA-N
MW594.62 g/mol
LogP5.34
Rot. Bonds9

About 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11157653) has the molecular formula C30H30F4N8O and a molecular weight of 594.62 g/mol. Its IUPAC name is 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID11157653
Molecular FormulaC30H30F4N8O
Molecular Weight594.62 g/mol
Exact Mass594.25
IUPAC Name4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(CCF)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIInChI=1S/C30H30F4N8O/c1-20-2-5-24(15-27(20)40-29-37-8-6-26(39-29)23-16-35-19-36-17-23)38-28(43)21-3-4-22(25(14-21)30(32,33)34)18-42-12-10-41(9-7-31)11-13-42/h2-6,8,14-17,19H,7,9-13,18H2,1H3,(H,38,43)(H,37,39,40)
InChIKeySUAISGRCYDCEFA-UHFFFAOYSA-N
XLogP5.34
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 11157653) is 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(CCF)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.
What is the InChIKey of 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SUAISGRCYDCEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N8O/c1-20-2-5-24(15-27(20)40-29-37-8-6-26(39-29)23-16-35-19-36-17-23)38-28(43)21-3-4-22(25(14-21)30(32,33)34)18-42-12-10-41(9-7-31)11-13-42/h2-6,8,14-17,19H,7,9-13,18H2,1H3,(H,38,43)(H,37,39,40).
What are the key properties of 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 594.62 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11157653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).