3,3,3-trifluoro-N-[4-methyl-2-(spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylmethylamino)-3-pyridinyl]propanamide

C23H26F3N3O2 — CID 11590121

IUPAC3,3,3-trifluoro-N-[4-methyl-2-(spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylmethylamino)-3-pyridinyl]propanamide
SMILESCc1ccnc(NCC2CCC3(CC2)OCc2ccccc23)c1NC(=O)CC(F)(F)F
InChIInChI=1S/C23H26F3N3O2/c1-15-8-11-27-21(20(15)29-19(30)12-23(24,25)26)28-13-16-6-9-22(10-7-16)18-5-3-2-4-17(18)14-31-22/h2-5,8,11,16H,6-7,9-10,12-14H2,1H3,(H,27,28)(H,29,30)
InChIKeyNZIRAVFDQCWZTI-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.31
Rot. Bonds5

About 3,3,3-trifluoro-N-[4-methyl-2-(spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylmethylamino)-3-pyridinyl]propanamide

3,3,3-trifluoro-N-[4-methyl-2-(spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylmethylamino)-3-pyridinyl]propanamide (PubChem CID 11590121) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-methyl-2-(spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylmethylamino)-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[4-methyl-2-(spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylmethylamino)-3-pyridinyl]propanamide
PubChem CID11590121
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name3,3,3-trifluoro-N-[4-methyl-2-(spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylmethylamino)-3-pyridinyl]propanamide
SMILESCc1ccnc(NCC2CCC3(CC2)OCc2ccccc23)c1NC(=O)CC(F)(F)F
InChIInChI=1S/C23H26F3N3O2/c1-15-8-11-27-21(20(15)29-19(30)12-23(24,25)26)28-13-16-6-9-22(10-7-16)18-5-3-2-4-17(18)14-31-22/h2-5,8,11,16H,6-7,9-10,12-14H2,1H3,(H,27,28)(H,29,30)
InChIKeyNZIRAVFDQCWZTI-UHFFFAOYSA-N
XLogP5.31
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[4-methyl-2-(spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylmethylamino)-3-pyridinyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[4-methyl-2-(spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylmethylamino)-3-pyridinyl]propanamide (CID 11590121) is 3,3,3-trifluoro-N-[4-methyl-2-(spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylmethylamino)-3-pyridinyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[4-methyl-2-(spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylmethylamino)-3-pyridinyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[4-methyl-2-(spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylmethylamino)-3-pyridinyl]propanamide is Cc1ccnc(NCC2CCC3(CC2)OCc2ccccc23)c1NC(=O)CC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-[4-methyl-2-(spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylmethylamino)-3-pyridinyl]propanamide?
The InChIKey is NZIRAVFDQCWZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-15-8-11-27-21(20(15)29-19(30)12-23(24,25)26)28-13-16-6-9-22(10-7-16)18-5-3-2-4-17(18)14-31-22/h2-5,8,11,16H,6-7,9-10,12-14H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3,3,3-trifluoro-N-[4-methyl-2-(spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylmethylamino)-3-pyridinyl]propanamide?
3,3,3-trifluoro-N-[4-methyl-2-(spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylmethylamino)-3-pyridinyl]propanamide has a molecular weight of 433.47 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[4-methyl-2-(spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylmethylamino)-3-pyridinyl]propanamide is sourced from PubChem (CID 11590121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).