N-(2-azaspiro[3.3]heptan-6-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide

C23H22F3N3O3 — CID 163379941

IUPACN-(2-azaspiro[3.3]heptan-6-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cccnc3C(F)(F)F)cc2c1C(=O)NC1CC2(CNC2)C1
InChIInChI=1S/C23H22F3N3O3/c1-13-19(21(30)29-15-8-22(9-15)11-27-12-22)17-7-16(4-5-18(17)32-13)31-10-14-3-2-6-28-20(14)23(24,25)26/h2-7,15,27H,8-12H2,1H3,(H,29,30)
InChIKeyPKXVITJZJAPQHP-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.22
Rot. Bonds5

About N-(2-azaspiro[3.3]heptan-6-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide

N-(2-azaspiro[3.3]heptan-6-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide (PubChem CID 163379941) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is N-(2-azaspiro[3.3]heptan-6-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(2-azaspiro[3.3]heptan-6-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
PubChem CID163379941
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC NameN-(2-azaspiro[3.3]heptan-6-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cccnc3C(F)(F)F)cc2c1C(=O)NC1CC2(CNC2)C1
InChIInChI=1S/C23H22F3N3O3/c1-13-19(21(30)29-15-8-22(9-15)11-27-12-22)17-7-16(4-5-18(17)32-13)31-10-14-3-2-6-28-20(14)23(24,25)26/h2-7,15,27H,8-12H2,1H3,(H,29,30)
InChIKeyPKXVITJZJAPQHP-UHFFFAOYSA-N
XLogP4.22
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-azaspiro[3.3]heptan-6-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of N-(2-azaspiro[3.3]heptan-6-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide (CID 163379941) is N-(2-azaspiro[3.3]heptan-6-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-(2-azaspiro[3.3]heptan-6-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-(2-azaspiro[3.3]heptan-6-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3cccnc3C(F)(F)F)cc2c1C(=O)NC1CC2(CNC2)C1.
What is the InChIKey of N-(2-azaspiro[3.3]heptan-6-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is PKXVITJZJAPQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-13-19(21(30)29-15-8-22(9-15)11-27-12-22)17-7-16(4-5-18(17)32-13)31-10-14-3-2-6-28-20(14)23(24,25)26/h2-7,15,27H,8-12H2,1H3,(H,29,30).
What are the key properties of N-(2-azaspiro[3.3]heptan-6-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?
N-(2-azaspiro[3.3]heptan-6-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azaspiro[3.3]heptan-6-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163379941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).