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

C23H22F3N5O3 — CID 122288091

IUPACN-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
SMILESCc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C23H22F3N5O3/c1-15-14-20(31-10-12-33-13-11-31)30-22(27-15)29-18-6-4-17(5-7-18)28-21(32)16-2-8-19(9-3-16)34-23(24,25)26/h2-9,14H,10-13H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyKKJWLEVNHKRSDB-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.52
Rot. Bonds6

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

N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide (PubChem CID 122288091) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
PubChem CID122288091
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC NameN-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
SMILESCc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C23H22F3N5O3/c1-15-14-20(31-10-12-33-13-11-31)30-22(27-15)29-18-6-4-17(5-7-18)28-21(32)16-2-8-19(9-3-16)34-23(24,25)26/h2-9,14H,10-13H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyKKJWLEVNHKRSDB-UHFFFAOYSA-N
XLogP4.52
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide (CID 122288091) is N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide is Cc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)n1.
What is the InChIKey of N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is KKJWLEVNHKRSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-15-14-20(31-10-12-33-13-11-31)30-22(27-15)29-18-6-4-17(5-7-18)28-21(32)16-2-8-19(9-3-16)34-23(24,25)26/h2-9,14H,10-13H2,1H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide?
N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 473.46 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 122288091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).