N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide

C23H22F3N5O2 — CID 122287607

IUPACN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3cccc(OC(F)(F)F)c3)cc2)n1
InChIInChI=1S/C23H22F3N5O2/c1-15-13-20(31-11-2-3-12-31)30-22(27-15)29-18-9-7-17(8-10-18)28-21(32)16-5-4-6-19(14-16)33-23(24,25)26/h4-10,13-14H,2-3,11-12H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyGKJTWMLMVLXZKU-UHFFFAOYSA-N
MW457.46 g/mol
LogP5.28
Rot. Bonds6

About N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide

N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide (PubChem CID 122287607) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
PubChem CID122287607
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC NameN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3cccc(OC(F)(F)F)c3)cc2)n1
InChIInChI=1S/C23H22F3N5O2/c1-15-13-20(31-11-2-3-12-31)30-22(27-15)29-18-9-7-17(8-10-18)28-21(32)16-5-4-6-19(14-16)33-23(24,25)26/h4-10,13-14H,2-3,11-12H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyGKJTWMLMVLXZKU-UHFFFAOYSA-N
XLogP5.28
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)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-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide (CID 122287607) is N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide is Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3cccc(OC(F)(F)F)c3)cc2)n1.
What is the InChIKey of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is GKJTWMLMVLXZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-15-13-20(31-11-2-3-12-31)30-22(27-15)29-18-9-7-17(8-10-18)28-21(32)16-5-4-6-19(14-16)33-23(24,25)26/h4-10,13-14H,2-3,11-12H2,1H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide?
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 457.46 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 122287607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).