4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine

C22H27F3N4O — CID 178171952

IUPAC4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine
SMILESCC(C)n1cc(C(F)(F)F)nc1-c1ccc(CNCC#CCN2CCOCC2)cc1
InChIInChI=1S/C22H27F3N4O/c1-17(2)29-16-20(22(23,24)25)27-21(29)19-7-5-18(6-8-19)15-26-9-3-4-10-28-11-13-30-14-12-28/h5-8,16-17,26H,9-15H2,1-2H3
InChIKeyYUMKTYOZWYRZDQ-UHFFFAOYSA-N
MW420.48 g/mol
LogP3.58
Rot. Bonds6

About 4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine

4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine (PubChem CID 178171952) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is 4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine.

Molecular Properties

Compound Name4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine
PubChem CID178171952
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC Name4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine
SMILESCC(C)n1cc(C(F)(F)F)nc1-c1ccc(CNCC#CCN2CCOCC2)cc1
InChIInChI=1S/C22H27F3N4O/c1-17(2)29-16-20(22(23,24)25)27-21(29)19-7-5-18(6-8-19)15-26-9-3-4-10-28-11-13-30-14-12-28/h5-8,16-17,26H,9-15H2,1-2H3
InChIKeyYUMKTYOZWYRZDQ-UHFFFAOYSA-N
XLogP3.58
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine?
The IUPAC name of 4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine (CID 178171952) is 4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine.
What is the SMILES notation for 4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine?
The canonical SMILES for 4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine is CC(C)n1cc(C(F)(F)F)nc1-c1ccc(CNCC#CCN2CCOCC2)cc1.
What is the InChIKey of 4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine?
The InChIKey is YUMKTYOZWYRZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-17(2)29-16-20(22(23,24)25)27-21(29)19-7-5-18(6-8-19)15-26-9-3-4-10-28-11-13-30-14-12-28/h5-8,16-17,26H,9-15H2,1-2H3.
What are the key properties of 4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine?
4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine has a molecular weight of 420.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]but-2-yn-1-amine is sourced from PubChem (CID 178171952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).