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

C29H29ClF3N7O2 — CID 23145955

IUPAC4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCc1ccc(NC(=O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
InChIInChI=1S/C29H28F3N7O2.ClH/c1-18-3-5-21(14-25(18)38-28-35-10-7-24(37-28)20-15-33-17-34-16-20)36-27(40)19-4-6-26(23(13-19)29(30,31)32)41-22-8-11-39(2)12-9-22;/h3-7,10,13-17,22H,8-9,11-12H2,1-2H3,(H,36,40)(H,35,37,38);1H
InChIKeyAGFSAUUWKWJYSO-UHFFFAOYSA-N
MW600.05 g/mol
LogP6.15
Rot. Bonds7

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

4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 23145955) has the molecular formula C29H29ClF3N7O2 and a molecular weight of 600.05 g/mol. Its IUPAC name is 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID23145955
Molecular FormulaC29H29ClF3N7O2
Molecular Weight600.05 g/mol
Exact Mass599.20
IUPAC Name4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCc1ccc(NC(=O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
InChIInChI=1S/C29H28F3N7O2.ClH/c1-18-3-5-21(14-25(18)38-28-35-10-7-24(37-28)20-15-33-17-34-16-20)36-27(40)19-4-6-26(23(13-19)29(30,31)32)41-22-8-11-39(2)12-9-22;/h3-7,10,13-17,22H,8-9,11-12H2,1-2H3,(H,36,40)(H,35,37,38);1H
InChIKeyAGFSAUUWKWJYSO-UHFFFAOYSA-N
XLogP6.15
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.05
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (CID 23145955) is 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is Cc1ccc(NC(=O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl.
What is the InChIKey of 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is AGFSAUUWKWJYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2.ClH/c1-18-3-5-21(14-25(18)38-28-35-10-7-24(37-28)20-15-33-17-34-16-20)36-27(40)19-4-6-26(23(13-19)29(30,31)32)41-22-8-11-39(2)12-9-22;/h3-7,10,13-17,22H,8-9,11-12H2,1-2H3,(H,36,40)(H,35,37,38);1H.
What are the key properties of 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 600.05 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 23145955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).