(E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyl-2H-tetrazol-1-ium-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide

C18H22FN6O2+ — CID 150824905

IUPAC(E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyl-2H-tetrazol-1-ium-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide
SMILESCNC(=O)NC(=O)/C(=C/C1CCCC1)c1ccc(-[n+]2[nH]nnc2C)c(F)c1
InChIInChI=1S/C18H21FN6O2/c1-11-22-23-24-25(11)16-8-7-13(10-15(16)19)14(9-12-5-3-4-6-12)17(26)21-18(27)20-2/h7-10,12H,3-6H2,1-2H3,(H2,20,21,26,27)/p+1/b14-9+
InChIKeyKKSIHNCDBOMQRF-NTEUORMPSA-O
MW373.41 g/mol
LogP1.56
Rot. Bonds4

About (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyl-2H-tetrazol-1-ium-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide

(E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyl-2H-tetrazol-1-ium-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide (PubChem CID 150824905) has the molecular formula C18H22FN6O2+ and a molecular weight of 373.41 g/mol. Its IUPAC name is (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyl-2H-tetrazol-1-ium-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyl-2H-tetrazol-1-ium-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide
PubChem CID150824905
Molecular FormulaC18H22FN6O2+
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name(E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyl-2H-tetrazol-1-ium-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide
SMILESCNC(=O)NC(=O)/C(=C/C1CCCC1)c1ccc(-[n+]2[nH]nnc2C)c(F)c1
InChIInChI=1S/C18H21FN6O2/c1-11-22-23-24-25(11)16-8-7-13(10-15(16)19)14(9-12-5-3-4-6-12)17(26)21-18(27)20-2/h7-10,12H,3-6H2,1-2H3,(H2,20,21,26,27)/p+1/b14-9+
InChIKeyKKSIHNCDBOMQRF-NTEUORMPSA-O
XLogP1.56
TPSA103.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyl-2H-tetrazol-1-ium-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide?
The IUPAC name of (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyl-2H-tetrazol-1-ium-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide (CID 150824905) is (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyl-2H-tetrazol-1-ium-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide.
What is the SMILES notation for (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyl-2H-tetrazol-1-ium-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide?
The canonical SMILES for (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyl-2H-tetrazol-1-ium-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide is CNC(=O)NC(=O)/C(=C/C1CCCC1)c1ccc(-[n+]2[nH]nnc2C)c(F)c1.
What is the InChIKey of (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyl-2H-tetrazol-1-ium-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide?
The InChIKey is KKSIHNCDBOMQRF-NTEUORMPSA-O. The full InChI is InChI=1S/C18H21FN6O2/c1-11-22-23-24-25(11)16-8-7-13(10-15(16)19)14(9-12-5-3-4-6-12)17(26)21-18(27)20-2/h7-10,12H,3-6H2,1-2H3,(H2,20,21,26,27)/p+1/b14-9+.
What are the key properties of (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyl-2H-tetrazol-1-ium-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide?
(E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyl-2H-tetrazol-1-ium-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide has a molecular weight of 373.41 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyl-2H-tetrazol-1-ium-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide is sourced from PubChem (CID 150824905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).