N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide

C20H21F3N4O — CID 66635165

IUPACN-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cnc(NCCC(F)(F)F)nc2)cc1
InChIInChI=1S/C20H21F3N4O/c1-14(27-15(2)28)11-17-6-3-16(4-7-17)5-8-18-12-25-19(26-13-18)24-10-9-20(21,22)23/h3-4,6-7,12-14H,9-11H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyFTGDHOMMZRUQSG-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.31
Rot. Bonds6

About N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635165) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635165
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC NameN-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cnc(NCCC(F)(F)F)nc2)cc1
InChIInChI=1S/C20H21F3N4O/c1-14(27-15(2)28)11-17-6-3-16(4-7-17)5-8-18-12-25-19(26-13-18)24-10-9-20(21,22)23/h3-4,6-7,12-14H,9-11H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyFTGDHOMMZRUQSG-UHFFFAOYSA-N
XLogP3.31
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyrimidin-2-yl)phenyl]ethyl]amino}pentanamide
CID 10216231
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyrimidin-5-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895816
N-(cyanomethyl)-4-methyl-2-[3-(pyrimidin-5-yl)phenyl]pentanamide
CID 10902914
N-cyclohexyl-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 15603270
US10710967, Example 285
CID 155883501
N-[2-[[5-(2-methylphenyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 3233229
N-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 3234403
N-[1-(4-fluorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 4779861
N-(2-Amino-4-methyl-pyrimidin-5-ylmethyl)-2-[3-(2,2-difluoro-2-phenyl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 44272674
N-(2-Amino-pyrimidin-5-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 44272860
N-benzyl-5-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 44526763
2-cyano-4-((4,4-difluorocyclohexyl)methylamino)-N-phenethylpyrimidine-5-carboxamide
CID 44587858

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66635165) is N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2cnc(NCCC(F)(F)F)nc2)cc1.
What is the InChIKey of N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is FTGDHOMMZRUQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-14(27-15(2)28)11-17-6-3-16(4-7-17)5-8-18-12-25-19(26-13-18)24-10-9-20(21,22)23/h3-4,6-7,12-14H,9-11H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 390.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).