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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Related Compounds

2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid
CID 170973158
4-(2-propan-2-ylphenyl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176758439
4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine
CID 178172313
N-(3-aminopropyl)-N'-methyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide
CID 178172042
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(furan-3-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
CID 175569480
5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
CID 170707236
N'-methyl-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanimidamide
CID 178172130
1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea
CID 71792728
N-[(4-morpholin-4-ylphenyl)methyl]-1-[(6S)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methanamine
CID 129342633
N-[(4-morpholin-4-ylphenyl)methyl]but-2-yn-1-amine
CID 113342036
[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]selenophen-2-yl]methanol
CID 177324181
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617153

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).