N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C56H48F6N14O4 — CID 87392184

IUPACN-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCO)ncn1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCO)ncn1
InChIInChI=1S/2C28H24F3N7O2/c2*1-17-9-10-20(35-26(40)18-5-4-6-19(13-18)28(29,30)31)14-22(17)37-27-36-21-7-2-3-8-23(21)38(27)25-15-24(32-11-12-39)33-16-34-25/h2*2-10,13-16,39H,11-12H2,1H3,(H,35,40)(H,36,37)(H,32,33,34)
InChIKeyXIXSEUHXOXWQMC-UHFFFAOYSA-N
MW1095.08 g/mol
LogP11.09
Rot. Bonds16

About N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 87392184) has the molecular formula C56H48F6N14O4 and a molecular weight of 1095.08 g/mol. Its IUPAC name is N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID87392184
Molecular FormulaC56H48F6N14O4
Molecular Weight1095.08 g/mol
Exact Mass1094.39
IUPAC NameN-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCO)ncn1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCO)ncn1
InChIInChI=1S/2C28H24F3N7O2/c2*1-17-9-10-20(35-26(40)18-5-4-6-19(13-18)28(29,30)31)14-22(17)37-27-36-21-7-2-3-8-23(21)38(27)25-15-24(32-11-12-39)33-16-34-25/h2*2-10,13-16,39H,11-12H2,1H3,(H,35,40)(H,36,37)(H,32,33,34)
InChIKeyXIXSEUHXOXWQMC-UHFFFAOYSA-N
XLogP11.09
TPSA233.98 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001095.08
LogP ≤ 511.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 87392184) is N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCO)ncn1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCO)ncn1.
What is the InChIKey of N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XIXSEUHXOXWQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H24F3N7O2/c2*1-17-9-10-20(35-26(40)18-5-4-6-19(13-18)28(29,30)31)14-22(17)37-27-36-21-7-2-3-8-23(21)38(27)25-15-24(32-11-12-39)33-16-34-25/h2*2-10,13-16,39H,11-12H2,1H3,(H,35,40)(H,36,37)(H,32,33,34).
What are the key properties of N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1095.08 g/mol, XLogP of 11.09, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87392184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).