N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide

C23H22F3N5O2 — CID 24878130

IUPACN-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1
InChIInChI=1S/C23H22F3N5O2/c1-15(32)28-17-4-2-16(3-5-17)21-20(23(24,25)26)14-27-22(30-21)29-18-6-8-19(9-7-18)31-10-12-33-13-11-31/h2-9,14H,10-13H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyBYHMRSHIDGDWLN-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.70
Rot. Bonds5

About N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide

N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide (PubChem CID 24878130) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide
PubChem CID24878130
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC NameN-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1
InChIInChI=1S/C23H22F3N5O2/c1-15(32)28-17-4-2-16(3-5-17)21-20(23(24,25)26)14-27-22(30-21)29-18-6-8-19(9-7-18)31-10-12-33-13-11-31/h2-9,14H,10-13H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyBYHMRSHIDGDWLN-UHFFFAOYSA-N
XLogP4.70
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide (CID 24878130) is N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is BYHMRSHIDGDWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-15(32)28-17-4-2-16(3-5-17)21-20(23(24,25)26)14-27-22(30-21)29-18-6-8-19(9-7-18)31-10-12-33-13-11-31/h2-9,14H,10-13H2,1H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide?
N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 457.46 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 24878130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).