N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide

C13H19F3N4O3 — CID 51084277

IUPACN-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide
SMILESCn1ccnc1C(O)(CCNC(=O)N1CCOCC1)C(F)(F)F
InChIInChI=1S/C13H19F3N4O3/c1-19-5-4-17-10(19)12(22,13(14,15)16)2-3-18-11(21)20-6-8-23-9-7-20/h4-5,22H,2-3,6-9H2,1H3,(H,18,21)
InChIKeyJRRLYPDFJXOVBH-UHFFFAOYSA-N
MW336.31 g/mol
LogP0.60
Rot. Bonds4

About N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide

N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide (PubChem CID 51084277) has the molecular formula C13H19F3N4O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide
PubChem CID51084277
Molecular FormulaC13H19F3N4O3
Molecular Weight336.31 g/mol
Exact Mass336.14
IUPAC NameN-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide
SMILESCn1ccnc1C(O)(CCNC(=O)N1CCOCC1)C(F)(F)F
InChIInChI=1S/C13H19F3N4O3/c1-19-5-4-17-10(19)12(22,13(14,15)16)2-3-18-11(21)20-6-8-23-9-7-20/h4-5,22H,2-3,6-9H2,1H3,(H,18,21)
InChIKeyJRRLYPDFJXOVBH-UHFFFAOYSA-N
XLogP0.60
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-imidazol-1-ylethyl)-2-methylmorpholine-4-carboxamide
CID 71894042
1-(4-Acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one
CID 47020023
2,2-difluoro-N-(2-{4-[(1-isopropyl-1H-imidazol-2-yl)methyl]morpholin-2-yl}ethyl)acetamide
CID 56739423
3-(2-Methoxyethyl)-1-methyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea
CID 72022858
2,2,6,6-tetramethyl-N-[4-(2-methylimidazol-1-yl)butyl]morpholine-4-carboxamide
CID 86818286
(3S)-3-ethyl-N-[4-(2-methylimidazol-1-yl)butyl]morpholine-4-carboxamide
CID 95965407
3-(Dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid
CID 66661095
4-amino-1,1,1-trifluoro-2-(1-methyl-1H-imidazol-2-yl)butan-2-ol
CID 16228679
(2S)-4-amino-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol
CID 25338327
(2R)-4-amino-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol
CID 25338331
2-(1-Methylimidazol-2-yl)-2-(trifluoromethyl)-1,3-oxazinane
CID 43316687
4,4,4-trifluoro-3-hydroxy-N-(3-methylbutyl)-3-(1-methylimidazol-2-yl)butanamide
CID 45804410

Frequently Asked Questions

What is the IUPAC name of N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide?
The IUPAC name of N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide (CID 51084277) is N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide?
The canonical SMILES for N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide is Cn1ccnc1C(O)(CCNC(=O)N1CCOCC1)C(F)(F)F.
What is the InChIKey of N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide?
The InChIKey is JRRLYPDFJXOVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O3/c1-19-5-4-17-10(19)12(22,13(14,15)16)2-3-18-11(21)20-6-8-23-9-7-20/h4-5,22H,2-3,6-9H2,1H3,(H,18,21).
What are the key properties of N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide?
N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide has a molecular weight of 336.31 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide is sourced from PubChem (CID 51084277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).