methyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate

C16H19F3N2O4S — CID 3849750

IUPACmethyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CC(NC(=O)C(F)(F)F)c2cccs2)CC1
InChIInChI=1S/C16H19F3N2O4S/c1-25-14(23)10-4-6-21(7-5-10)13(22)9-11(12-3-2-8-26-12)20-15(24)16(17,18)19/h2-3,8,10-11H,4-7,9H2,1H3,(H,20,24)
InChIKeyGKPPUXKFKLATRX-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.27
Rot. Bonds5

About methyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate

methyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate (PubChem CID 3849750) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is methyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate
PubChem CID3849750
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC Namemethyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CC(NC(=O)C(F)(F)F)c2cccs2)CC1
InChIInChI=1S/C16H19F3N2O4S/c1-25-14(23)10-4-6-21(7-5-10)13(22)9-11(12-3-2-8-26-12)20-15(24)16(17,18)19/h2-3,8,10-11H,4-7,9H2,1H3,(H,20,24)
InChIKeyGKPPUXKFKLATRX-UHFFFAOYSA-N
XLogP2.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

(R)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-thiophen-2-yl-propionic acid
CID 44366235
(S)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-thiophen-2-yl-propionic acid
CID 10622095
3-acetamido-N-cyclopropyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 53507844
2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118743580
N-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118743995
1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 67268530
4,4-difluoro-N-[3-(pentan-2-ylamino)-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide
CID 144878114
1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 171930811
2,2,2-trifluoro-N-[3-(4-methylpiperazino)-3-oxo-1-(2-thienyl)propyl]acetamide
CID 4555841
2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 7098111
2,2,2-trifluoro-N-[(1S)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 7098112
2,2,2-trifluoro-N-[(1R)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 7098113

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate (CID 3849750) is methyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CC(NC(=O)C(F)(F)F)c2cccs2)CC1.
What is the InChIKey of methyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate?
The InChIKey is GKPPUXKFKLATRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c1-25-14(23)10-4-6-21(7-5-10)13(22)9-11(12-3-2-8-26-12)20-15(24)16(17,18)19/h2-3,8,10-11H,4-7,9H2,1H3,(H,20,24).
What are the key properties of methyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate?
methyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate has a molecular weight of 392.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 3849750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).