(2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate

C26H33FN2O3 — CID 137372923

IUPAC(2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
SMILESCc1cccc(OC(=O)N2CCC(C(CC(C)C)NC(=O)c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C26H33FN2O3/c1-17(2)16-23(28-25(30)21-8-10-22(27)11-9-21)20-12-14-29(15-13-20)26(31)32-24-7-5-6-18(3)19(24)4/h5-11,17,20,23H,12-16H2,1-4H3,(H,28,30)
InChIKeyVPBFEWYLOUOWHY-UHFFFAOYSA-N
MW440.56 g/mol
LogP5.50
Rot. Bonds6

About (2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate

(2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate (PubChem CID 137372923) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
PubChem CID137372923
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC Name(2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
SMILESCc1cccc(OC(=O)N2CCC(C(CC(C)C)NC(=O)c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C26H33FN2O3/c1-17(2)16-23(28-25(30)21-8-10-22(27)11-9-21)20-12-14-29(15-13-20)26(31)32-24-7-5-6-18(3)19(24)4/h5-11,17,20,23H,12-16H2,1-4H3,(H,28,30)
InChIKeyVPBFEWYLOUOWHY-UHFFFAOYSA-N
XLogP5.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate with MolForge

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Related Compounds

(4-fluorophenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372796
(3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate
CID 137372955
(2-methoxy-3-pyridinyl) 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372714
(2,4-dimethyl-3-pyridinyl) 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372752
(3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
CID 137372818
tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate
CID 137385223
(2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372835
1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372781
(2,3-dimethylphenyl) 4-fluorobenzoate
CID 837549
ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 78780462
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196675
N-[(1S)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 93199265

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate?
The IUPAC name of (2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate (CID 137372923) is (2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate.
What is the SMILES notation for (2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate?
The canonical SMILES for (2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate is Cc1cccc(OC(=O)N2CCC(C(CC(C)C)NC(=O)c3ccc(F)cc3)CC2)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate?
The InChIKey is VPBFEWYLOUOWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-17(2)16-23(28-25(30)21-8-10-22(27)11-9-21)20-12-14-29(15-13-20)26(31)32-24-7-5-6-18(3)19(24)4/h5-11,17,20,23H,12-16H2,1-4H3,(H,28,30).
What are the key properties of (2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate?
(2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate has a molecular weight of 440.56 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).