4-[[3-(dimethylamino)piperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride

C31H34ClF3N8O — CID 23145912

IUPAC4-[[3-(dimethylamino)piperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCC(N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
InChIInChI=1S/C31H33F3N8O.ClH/c1-20-6-9-24(14-28(20)40-30-37-11-10-27(39-30)23-15-35-19-36-16-23)38-29(43)21-7-8-22(26(13-21)31(32,33)34)17-42-12-4-5-25(18-42)41(2)3;/h6-11,13-16,19,25H,4-5,12,17-18H2,1-3H3,(H,38,43)(H,37,39,40);1H
InChIKeyZGRSKVNAGBIERY-UHFFFAOYSA-N
MW627.12 g/mol
LogP6.20
Rot. Bonds8

About 4-[[3-(dimethylamino)piperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride

4-[[3-(dimethylamino)piperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 23145912) has the molecular formula C31H34ClF3N8O and a molecular weight of 627.12 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)piperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[[3-(dimethylamino)piperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID23145912
Molecular FormulaC31H34ClF3N8O
Molecular Weight627.12 g/mol
Exact Mass626.25
IUPAC Name4-[[3-(dimethylamino)piperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCC(N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
InChIInChI=1S/C31H33F3N8O.ClH/c1-20-6-9-24(14-28(20)40-30-37-11-10-27(39-30)23-15-35-19-36-16-23)38-29(43)21-7-8-22(26(13-21)31(32,33)34)17-42-12-4-5-25(18-42)41(2)3;/h6-11,13-16,19,25H,4-5,12,17-18H2,1-3H3,(H,38,43)(H,37,39,40);1H
InChIKeyZGRSKVNAGBIERY-UHFFFAOYSA-N
XLogP6.20
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.12
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)piperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 4-[[3-(dimethylamino)piperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (CID 23145912) is 4-[[3-(dimethylamino)piperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[[3-(dimethylamino)piperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 4-[[3-(dimethylamino)piperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is Cc1ccc(NC(=O)c2ccc(CN3CCCC(N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl.
What is the InChIKey of 4-[[3-(dimethylamino)piperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is ZGRSKVNAGBIERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O.ClH/c1-20-6-9-24(14-28(20)40-30-37-11-10-27(39-30)23-15-35-19-36-16-23)38-29(43)21-7-8-22(26(13-21)31(32,33)34)17-42-12-4-5-25(18-42)41(2)3;/h6-11,13-16,19,25H,4-5,12,17-18H2,1-3H3,(H,38,43)(H,37,39,40);1H.
What are the key properties of 4-[[3-(dimethylamino)piperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
4-[[3-(dimethylamino)piperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 627.12 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)piperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 23145912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).