2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid

C18H26F2N2O2 — CID 166288962

IUPAC2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid
SMILESCC(C)(C)c1ccc(CN2CCC(CC(=O)O)C(F)(F)CC2)cn1
InChIInChI=1S/C18H26F2N2O2/c1-17(2,3)15-5-4-13(11-21-15)12-22-8-6-14(10-16(23)24)18(19,20)7-9-22/h4-5,11,14H,6-10,12H2,1-3H3,(H,23,24)
InChIKeyVRVWQLXWWZTZNH-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.70
Rot. Bonds4

About 2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid

2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid (PubChem CID 166288962) has the molecular formula C18H26F2N2O2 and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid
PubChem CID166288962
Molecular FormulaC18H26F2N2O2
Molecular Weight340.41 g/mol
Exact Mass340.20
IUPAC Name2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid
SMILESCC(C)(C)c1ccc(CN2CCC(CC(=O)O)C(F)(F)CC2)cn1
InChIInChI=1S/C18H26F2N2O2/c1-17(2,3)15-5-4-13(11-21-15)12-22-8-6-14(10-16(23)24)18(19,20)7-9-22/h4-5,11,14H,6-10,12H2,1-3H3,(H,23,24)
InChIKeyVRVWQLXWWZTZNH-UHFFFAOYSA-N
XLogP3.70
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(6-tert-butyl-3-pyridinyl)methyl]piperidin-4-ol
CID 134595430
1-[(6-tert-butyl-3-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 134595460
2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid
CID 166278108
2-tert-butyl-5-(piperidin-1-ylmethyl)pyridine
CID 71286312
1-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 134595629
2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid
CID 166291496
(3S)-1-[(6-tert-butyl-3-pyridinyl)methyl]piperidin-3-ol
CID 134595793
2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid
CID 166278088
2-(6-tert-butyl-3-pyridinyl)acetic acid
CID 58436565
1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 175659850
1-[[6-(dimethylamino)-3-pyridinyl]methyl]piperidin-4-ol
CID 145197805
2-[(2S)-4-[(6-tert-butyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]ethanol
CID 134595804

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid?
The IUPAC name of 2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid (CID 166288962) is 2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid is CC(C)(C)c1ccc(CN2CCC(CC(=O)O)C(F)(F)CC2)cn1.
What is the InChIKey of 2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid?
The InChIKey is VRVWQLXWWZTZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O2/c1-17(2,3)15-5-4-13(11-21-15)12-22-8-6-14(10-16(23)24)18(19,20)7-9-22/h4-5,11,14H,6-10,12H2,1-3H3,(H,23,24).
What are the key properties of 2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid?
2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid has a molecular weight of 340.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid is sourced from PubChem (CID 166288962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).