N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]benzamide

C32H31F3N6O3 — CID 59381904

IUPACN-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2OC2CCN(C)CC2)cc1C(=O)Nc1cnc(Nc2ccccc2)nc1
InChIInChI=1S/C32H31F3N6O3/c1-20-8-10-23(17-26(20)29(42)39-24-18-36-31(37-19-24)40-22-6-4-3-5-7-22)38-30(43)27-16-21(32(33,34)35)9-11-28(27)44-25-12-14-41(2)15-13-25/h3-11,16-19,25H,12-15H2,1-2H3,(H,38,43)(H,39,42)(H,36,37,40)
InChIKeyVLCDZTRYADPBLH-UHFFFAOYSA-N
MW604.63 g/mol
LogP6.53
Rot. Bonds8

About N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]benzamide

N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 59381904) has the molecular formula C32H31F3N6O3 and a molecular weight of 604.63 g/mol. Its IUPAC name is N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID59381904
Molecular FormulaC32H31F3N6O3
Molecular Weight604.63 g/mol
Exact Mass604.24
IUPAC NameN-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2OC2CCN(C)CC2)cc1C(=O)Nc1cnc(Nc2ccccc2)nc1
InChIInChI=1S/C32H31F3N6O3/c1-20-8-10-23(17-26(20)29(42)39-24-18-36-31(37-19-24)40-22-6-4-3-5-7-22)38-30(43)27-16-21(32(33,34)35)9-11-28(27)44-25-12-14-41(2)15-13-25/h3-11,16-19,25H,12-15H2,1-2H3,(H,38,43)(H,39,42)(H,36,37,40)
InChIKeyVLCDZTRYADPBLH-UHFFFAOYSA-N
XLogP6.53
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]benzamide (CID 59381904) is N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]benzamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2OC2CCN(C)CC2)cc1C(=O)Nc1cnc(Nc2ccccc2)nc1.
What is the InChIKey of N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is VLCDZTRYADPBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O3/c1-20-8-10-23(17-26(20)29(42)39-24-18-36-31(37-19-24)40-22-6-4-3-5-7-22)38-30(43)27-16-21(32(33,34)35)9-11-28(27)44-25-12-14-41(2)15-13-25/h3-11,16-19,25H,12-15H2,1-2H3,(H,38,43)(H,39,42)(H,36,37,40).
What are the key properties of N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]benzamide?
N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 604.63 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 59381904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).