[(1S,6R)-3-[(3-carbamoylphenoxy)methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium

C20H20F3N2O2+ — CID 91895874

IUPAC[(1S,6R)-3-[(3-carbamoylphenoxy)methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium
SMILESNC(=O)c1cccc(OCC2=CC[C@H](c3cc(F)c(F)cc3F)[C@@H]([NH3+])C2)c1
InChIInChI=1S/C20H19F3N2O2/c21-16-9-18(23)17(22)8-15(16)14-5-4-11(6-19(14)24)10-27-13-3-1-2-12(7-13)20(25)26/h1-4,7-9,14,19H,5-6,10,24H2,(H2,25,26)/p+1/t14-,19+/m1/s1
InChIKeyVHPRYHGBNIULGG-KUHUBIRLSA-O
MW377.39 g/mol
LogP2.70
Rot. Bonds5

About [(1S,6R)-3-[(3-carbamoylphenoxy)methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium

[(1S,6R)-3-[(3-carbamoylphenoxy)methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium (PubChem CID 91895874) has the molecular formula C20H20F3N2O2+ and a molecular weight of 377.39 g/mol. Its IUPAC name is [(1S,6R)-3-[(3-carbamoylphenoxy)methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium.

Molecular Properties

Compound Name[(1S,6R)-3-[(3-carbamoylphenoxy)methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium
PubChem CID91895874
Molecular FormulaC20H20F3N2O2+
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name[(1S,6R)-3-[(3-carbamoylphenoxy)methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium
SMILESNC(=O)c1cccc(OCC2=CC[C@H](c3cc(F)c(F)cc3F)[C@@H]([NH3+])C2)c1
InChIInChI=1S/C20H19F3N2O2/c21-16-9-18(23)17(22)8-15(16)14-5-4-11(6-19(14)24)10-27-13-3-1-2-12(7-13)20(25)26/h1-4,7-9,14,19H,5-6,10,24H2,(H2,25,26)/p+1/t14-,19+/m1/s1
InChIKeyVHPRYHGBNIULGG-KUHUBIRLSA-O
XLogP2.70
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-3-[(3-carbamoylphenoxy)methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium?
The IUPAC name of [(1S,6R)-3-[(3-carbamoylphenoxy)methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium (CID 91895874) is [(1S,6R)-3-[(3-carbamoylphenoxy)methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium.
What is the SMILES notation for [(1S,6R)-3-[(3-carbamoylphenoxy)methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium?
The canonical SMILES for [(1S,6R)-3-[(3-carbamoylphenoxy)methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium is NC(=O)c1cccc(OCC2=CC[C@H](c3cc(F)c(F)cc3F)[C@@H]([NH3+])C2)c1.
What is the InChIKey of [(1S,6R)-3-[(3-carbamoylphenoxy)methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium?
The InChIKey is VHPRYHGBNIULGG-KUHUBIRLSA-O. The full InChI is InChI=1S/C20H19F3N2O2/c21-16-9-18(23)17(22)8-15(16)14-5-4-11(6-19(14)24)10-27-13-3-1-2-12(7-13)20(25)26/h1-4,7-9,14,19H,5-6,10,24H2,(H2,25,26)/p+1/t14-,19+/m1/s1.
What are the key properties of [(1S,6R)-3-[(3-carbamoylphenoxy)methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium?
[(1S,6R)-3-[(3-carbamoylphenoxy)methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium has a molecular weight of 377.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3-[(3-carbamoylphenoxy)methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium is sourced from PubChem (CID 91895874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).