(1-methanehydrazonoylpiperidin-4-yl) 2-amino-2-methoxy-2-[3-(trifluoromethyl)phenyl]acetate

C16H21F3N4O3 — CID 67666121

IUPAC(1-methanehydrazonoylpiperidin-4-yl) 2-amino-2-methoxy-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCOC(N)(C(=O)OC1CCN(C=NN)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N4O3/c1-25-15(20,11-3-2-4-12(9-11)16(17,18)19)14(24)26-13-5-7-23(8-6-13)10-22-21/h2-4,9-10,13H,5-8,20-21H2,1H3
InChIKeyFMNQGFAMLQMKNX-UHFFFAOYSA-N
MW374.36 g/mol
LogP1.37
Rot. Bonds5

About (1-methanehydrazonoylpiperidin-4-yl) 2-amino-2-methoxy-2-[3-(trifluoromethyl)phenyl]acetate

(1-methanehydrazonoylpiperidin-4-yl) 2-amino-2-methoxy-2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 67666121) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is (1-methanehydrazonoylpiperidin-4-yl) 2-amino-2-methoxy-2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name(1-methanehydrazonoylpiperidin-4-yl) 2-amino-2-methoxy-2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID67666121
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Name(1-methanehydrazonoylpiperidin-4-yl) 2-amino-2-methoxy-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCOC(N)(C(=O)OC1CCN(C=NN)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N4O3/c1-25-15(20,11-3-2-4-12(9-11)16(17,18)19)14(24)26-13-5-7-23(8-6-13)10-22-21/h2-4,9-10,13H,5-8,20-21H2,1H3
InChIKeyFMNQGFAMLQMKNX-UHFFFAOYSA-N
XLogP1.37
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methylcyclopropane;methyl 2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetate
CID 176659778
ethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate
CID 154179479
(2R)-2-hydroxy-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
CID 70722941
piperidin-4-yl 3-(trifluoromethyl)benzoate
CID 162771690
cyclopentyl 2-amino-2-phenylpropanoate
CID 62488557
CID 145487339
CID 145487339
methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
CID 115050962
[1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10026713
2-amino-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 66591548
ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate
CID 59447369
N-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxycyclopropanecarboxamide
CID 58235446
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 111470248

Frequently Asked Questions

What is the IUPAC name of (1-methanehydrazonoylpiperidin-4-yl) 2-amino-2-methoxy-2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of (1-methanehydrazonoylpiperidin-4-yl) 2-amino-2-methoxy-2-[3-(trifluoromethyl)phenyl]acetate (CID 67666121) is (1-methanehydrazonoylpiperidin-4-yl) 2-amino-2-methoxy-2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for (1-methanehydrazonoylpiperidin-4-yl) 2-amino-2-methoxy-2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for (1-methanehydrazonoylpiperidin-4-yl) 2-amino-2-methoxy-2-[3-(trifluoromethyl)phenyl]acetate is COC(N)(C(=O)OC1CCN(C=NN)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1-methanehydrazonoylpiperidin-4-yl) 2-amino-2-methoxy-2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is FMNQGFAMLQMKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O3/c1-25-15(20,11-3-2-4-12(9-11)16(17,18)19)14(24)26-13-5-7-23(8-6-13)10-22-21/h2-4,9-10,13H,5-8,20-21H2,1H3.
What are the key properties of (1-methanehydrazonoylpiperidin-4-yl) 2-amino-2-methoxy-2-[3-(trifluoromethyl)phenyl]acetate?
(1-methanehydrazonoylpiperidin-4-yl) 2-amino-2-methoxy-2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 374.36 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methanehydrazonoylpiperidin-4-yl) 2-amino-2-methoxy-2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 67666121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).