potassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate

C16H14F3KN2O4 — CID 167833870

IUPACpotassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NC(Cc1ccoc1)C(=O)[O-].[K+]
InChIInChI=1S/C16H15F3N2O4.K/c17-16(18,19)12-3-1-2-10(6-12)8-20-15(24)21-13(14(22)23)7-11-4-5-25-9-11;/h1-6,9,13H,7-8H2,(H,22,23)(H2,20,21,24);/q;+1/p-1
InChIKeyUXLMNHRSJCLUFO-UHFFFAOYSA-M
MW394.39 g/mol
LogP-1.54
Rot. Bonds6

About potassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate

potassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate (PubChem CID 167833870) has the molecular formula C16H14F3KN2O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is potassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate.

Molecular Properties

Compound Namepotassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate
PubChem CID167833870
Molecular FormulaC16H14F3KN2O4
Molecular Weight394.39 g/mol
Exact Mass394.05
IUPAC Namepotassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NC(Cc1ccoc1)C(=O)[O-].[K+]
InChIInChI=1S/C16H15F3N2O4.K/c17-16(18,19)12-3-1-2-10(6-12)8-20-15(24)21-13(14(22)23)7-11-4-5-25-9-11;/h1-6,9,13H,7-8H2,(H,22,23)(H2,20,21,24);/q;+1/p-1
InChIKeyUXLMNHRSJCLUFO-UHFFFAOYSA-M
XLogP-1.54
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
CID 61180903
N-[[3-(trifluoromethyl)phenyl]methyl]furan-3-carboxamide
CID 27515082
N-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]furan-3-carboxamide
CID 94031986
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 7020839
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide
CID 36505459
(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 28880698
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
N-ethyl-1-(furan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 83178380
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
N-(furan-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 51123307
1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea
CID 167215326
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86993073

Frequently Asked Questions

What is the IUPAC name of potassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate?
The IUPAC name of potassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate (CID 167833870) is potassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate.
What is the SMILES notation for potassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate?
The canonical SMILES for potassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate is O=C(NCc1cccc(C(F)(F)F)c1)NC(Cc1ccoc1)C(=O)[O-].[K+].
What is the InChIKey of potassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate?
The InChIKey is UXLMNHRSJCLUFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15F3N2O4.K/c17-16(18,19)12-3-1-2-10(6-12)8-20-15(24)21-13(14(22)23)7-11-4-5-25-9-11;/h1-6,9,13H,7-8H2,(H,22,23)(H2,20,21,24);/q;+1/p-1.
What are the key properties of potassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate?
potassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate has a molecular weight of 394.39 g/mol, XLogP of -1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate is sourced from PubChem (CID 167833870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).