methylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid

C18H24F3N3O4 — CID 87460734

IUPACmethylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid
SMILESCNN(C(=O)O)C(CC=O)C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3N3O4/c1-22-24(17(26)27)16(7-10-25)14-5-8-23(9-6-14)12-13-3-2-4-15(11-13)28-18(19,20)21/h2-4,10-11,14,16,22H,5-9,12H2,1H3,(H,26,27)
InChIKeyDZTGTQRGHVURHS-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.87
Rot. Bonds8

About methylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid

methylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid (PubChem CID 87460734) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is methylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid.

Molecular Properties

Compound Namemethylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid
PubChem CID87460734
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Namemethylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid
SMILESCNN(C(=O)O)C(CC=O)C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3N3O4/c1-22-24(17(26)27)16(7-10-25)14-5-8-23(9-6-14)12-13-3-2-4-15(11-13)28-18(19,20)21/h2-4,10-11,14,16,22H,5-9,12H2,1H3,(H,26,27)
InChIKeyDZTGTQRGHVURHS-UHFFFAOYSA-N
XLogP2.87
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methylamino-[3-oxo-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid
CID 87460981
1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
CID 138381001
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246
CID 174928959
CID 174928959
2-methoxy-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
CID 177337432
1-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanol
CID 111113680
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745
2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]acetamide
CID 97160311
4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 107104811
5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122125387
(3S,4S)-3-hydroxy-4-propyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135117228
2-cyclopropyl-2-[[3-(trifluoromethoxy)phenyl]methylamino]acetic acid
CID 107105253

Frequently Asked Questions

What is the IUPAC name of methylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid?
The IUPAC name of methylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid (CID 87460734) is methylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid.
What is the SMILES notation for methylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid?
The canonical SMILES for methylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid is CNN(C(=O)O)C(CC=O)C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of methylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid?
The InChIKey is DZTGTQRGHVURHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O4/c1-22-24(17(26)27)16(7-10-25)14-5-8-23(9-6-14)12-13-3-2-4-15(11-13)28-18(19,20)21/h2-4,10-11,14,16,22H,5-9,12H2,1H3,(H,26,27).
What are the key properties of methylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid?
methylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid has a molecular weight of 403.40 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid is sourced from PubChem (CID 87460734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).