N-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C64H62F6N16O2 — CID 87392851

IUPACN-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NC2CCN(C)CC2)ncn1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NC2CCN(C)CC2)ncn1
InChIInChI=1S/2C32H31F3N8O/c2*1-20-10-11-24(39-30(44)21-6-5-7-22(16-21)32(33,34)35)17-26(20)41-31-40-25-8-3-4-9-27(25)43(31)29-18-28(36-19-37-29)38-23-12-14-42(2)15-13-23/h2*3-11,16-19,23H,12-15H2,1-2H3,(H,39,44)(H,40,41)(H,36,37,38)
InChIKeyQQIJSKJKKADNBZ-UHFFFAOYSA-N
MW1201.30 g/mol
LogP13.29
Rot. Bonds14

About N-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 87392851) has the molecular formula C64H62F6N16O2 and a molecular weight of 1201.30 g/mol. Its IUPAC name is N-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID87392851
Molecular FormulaC64H62F6N16O2
Molecular Weight1201.30 g/mol
Exact Mass1200.51
IUPAC NameN-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NC2CCN(C)CC2)ncn1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NC2CCN(C)CC2)ncn1
InChIInChI=1S/2C32H31F3N8O/c2*1-20-10-11-24(39-30(44)21-6-5-7-22(16-21)32(33,34)35)17-26(20)41-31-40-25-8-3-4-9-27(25)43(31)29-18-28(36-19-37-29)38-23-12-14-42(2)15-13-23/h2*3-11,16-19,23H,12-15H2,1-2H3,(H,39,44)(H,40,41)(H,36,37,38)
InChIKeyQQIJSKJKKADNBZ-UHFFFAOYSA-N
XLogP13.29
TPSA200.00 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001201.30
LogP ≤ 513.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze N-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 87392851) is N-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NC2CCN(C)CC2)ncn1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NC2CCN(C)CC2)ncn1.
What is the InChIKey of N-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QQIJSKJKKADNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H31F3N8O/c2*1-20-10-11-24(39-30(44)21-6-5-7-22(16-21)32(33,34)35)17-26(20)41-31-40-25-8-3-4-9-27(25)43(31)29-18-28(36-19-37-29)38-23-12-14-42(2)15-13-23/h2*3-11,16-19,23H,12-15H2,1-2H3,(H,39,44)(H,40,41)(H,36,37,38).
What are the key properties of N-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1201.30 g/mol, XLogP of 13.29, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87392851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).