(3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate

C25H30F2N2O4 — CID 137372955

IUPAC(3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate
SMILESCOCCCC(NC(=O)c1ccc(F)cc1)C1CCN(C(=O)Oc2cccc(F)c2C)CC1
InChIInChI=1S/C25H30F2N2O4/c1-17-21(27)5-3-7-23(17)33-25(31)29-14-12-18(13-15-29)22(6-4-16-32-2)28-24(30)19-8-10-20(26)11-9-19/h3,5,7-11,18,22H,4,6,12-16H2,1-2H3,(H,28,30)
InChIKeyBXBBURSJCJRQMT-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.71
Rot. Bonds8

About (3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate

(3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate (PubChem CID 137372955) has the molecular formula C25H30F2N2O4 and a molecular weight of 460.52 g/mol. Its IUPAC name is (3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate
PubChem CID137372955
Molecular FormulaC25H30F2N2O4
Molecular Weight460.52 g/mol
Exact Mass460.22
IUPAC Name(3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate
SMILESCOCCCC(NC(=O)c1ccc(F)cc1)C1CCN(C(=O)Oc2cccc(F)c2C)CC1
InChIInChI=1S/C25H30F2N2O4/c1-17-21(27)5-3-7-23(17)33-25(31)29-14-12-18(13-15-29)22(6-4-16-32-2)28-24(30)19-8-10-20(26)11-9-19/h3,5,7-11,18,22H,4,6,12-16H2,1-2H3,(H,28,30)
InChIKeyBXBBURSJCJRQMT-UHFFFAOYSA-N
XLogP4.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372923
tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate
CID 137385223
(4-fluorophenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372796
(3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
CID 137372818
(2-methoxy-3-pyridinyl) 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372714
4-fluoro-N-[2-(2-methoxyethylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]benzamide
CID 46016071
N-[(1R)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 93199300
(2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372835
(2,4-dimethyl-3-pyridinyl) 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372752
methyl 3-[(4-fluorobenzoyl)amino]-3-(oxetan-3-yl)propanoate
CID 175544254
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196655
N-[(1R)-2-(diethylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93178801

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate?
The IUPAC name of (3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate (CID 137372955) is (3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate.
What is the SMILES notation for (3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate?
The canonical SMILES for (3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate is COCCCC(NC(=O)c1ccc(F)cc1)C1CCN(C(=O)Oc2cccc(F)c2C)CC1.
What is the InChIKey of (3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate?
The InChIKey is BXBBURSJCJRQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O4/c1-17-21(27)5-3-7-23(17)33-25(31)29-14-12-18(13-15-29)22(6-4-16-32-2)28-24(30)19-8-10-20(26)11-9-19/h3,5,7-11,18,22H,4,6,12-16H2,1-2H3,(H,28,30).
What are the key properties of (3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate?
(3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate has a molecular weight of 460.52 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).