2-methyl-N-[(3E)-3-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide

C21H19F3N6O2 — CID 89463166

IUPAC2-methyl-N-[(3E)-3-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide
SMILESCn1nnc(C(=O)NC2CC/C(=C\c3cccc(Oc4ccc(C(F)(F)F)cn4)c3)C2)n1
InChIInChI=1S/C21H19F3N6O2/c1-30-28-19(27-29-30)20(31)26-16-7-5-14(10-16)9-13-3-2-4-17(11-13)32-18-8-6-15(12-25-18)21(22,23)24/h2-4,6,8-9,11-12,16H,5,7,10H2,1H3,(H,26,31)/b14-9+
InChIKeyZFKDRWVBOMAVQA-NTEUORMPSA-N
MW444.42 g/mol
LogP3.78
Rot. Bonds5

About 2-methyl-N-[(3E)-3-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide

2-methyl-N-[(3E)-3-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide (PubChem CID 89463166) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 2-methyl-N-[(3E)-3-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3E)-3-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide
PubChem CID89463166
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name2-methyl-N-[(3E)-3-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide
SMILESCn1nnc(C(=O)NC2CC/C(=C\c3cccc(Oc4ccc(C(F)(F)F)cn4)c3)C2)n1
InChIInChI=1S/C21H19F3N6O2/c1-30-28-19(27-29-30)20(31)26-16-7-5-14(10-16)9-13-3-2-4-17(11-13)32-18-8-6-15(12-25-18)21(22,23)24/h2-4,6,8-9,11-12,16H,5,7,10H2,1H3,(H,26,31)/b14-9+
InChIKeyZFKDRWVBOMAVQA-NTEUORMPSA-N
XLogP3.78
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3E)-3-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide?
The IUPAC name of 2-methyl-N-[(3E)-3-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide (CID 89463166) is 2-methyl-N-[(3E)-3-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3E)-3-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide?
The canonical SMILES for 2-methyl-N-[(3E)-3-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide is Cn1nnc(C(=O)NC2CC/C(=C\c3cccc(Oc4ccc(C(F)(F)F)cn4)c3)C2)n1.
What is the InChIKey of 2-methyl-N-[(3E)-3-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide?
The InChIKey is ZFKDRWVBOMAVQA-NTEUORMPSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-30-28-19(27-29-30)20(31)26-16-7-5-14(10-16)9-13-3-2-4-17(11-13)32-18-8-6-15(12-25-18)21(22,23)24/h2-4,6,8-9,11-12,16H,5,7,10H2,1H3,(H,26,31)/b14-9+.
What are the key properties of 2-methyl-N-[(3E)-3-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide?
2-methyl-N-[(3E)-3-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide has a molecular weight of 444.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3E)-3-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclopentyl]tetrazole-5-carboxamide is sourced from PubChem (CID 89463166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).