(E)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid

C19H22F2N2O4 — CID 120693182

IUPAC(E)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)C(=O)O
InChIInChI=1S/C19H22F2N2O4/c1-2-3-4-16(19(26)27)22-17(24)12-7-9-23(10-8-12)18(25)14-6-5-13(20)11-15(14)21/h2-3,5-6,11-12,16H,4,7-10H2,1H3,(H,22,24)(H,26,27)/b3-2+
InChIKeyQTQFGHXGAXJIRZ-NSCUHMNNSA-N
MW380.39 g/mol
LogP2.35
Rot. Bonds6

About (E)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid

(E)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid (PubChem CID 120693182) has the molecular formula C19H22F2N2O4 and a molecular weight of 380.39 g/mol. Its IUPAC name is (E)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid
PubChem CID120693182
Molecular FormulaC19H22F2N2O4
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name(E)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)C(=O)O
InChIInChI=1S/C19H22F2N2O4/c1-2-3-4-16(19(26)27)22-17(24)12-7-9-23(10-8-12)18(25)14-6-5-13(20)11-15(14)21/h2-3,5-6,11-12,16H,4,7-10H2,1H3,(H,22,24)(H,26,27)/b3-2+
InChIKeyQTQFGHXGAXJIRZ-NSCUHMNNSA-N
XLogP2.35
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(1-benzoylpiperidine-4-carbonyl)amino]hex-4-enoic acid
CID 120692929
N'-(cyclopropanecarbonyl)-1-(2,4-difluorobenzoyl)piperidine-4-carbohydrazide
CID 30457041
3-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119177053
1-(2,4-difluorobenzoyl)-N-(1-pyridin-4-ylethyl)piperidine-4-carboxamide
CID 24639274
N-(1-aminohexan-2-yl)-1-(2,4-difluorobenzoyl)piperidine-4-carboxamide
CID 119666493
1-(2,4-difluorobenzoyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119506666
N-[(4-chlorophenyl)-phenylmethyl]-1-(2,4-difluorobenzoyl)piperidine-4-carboxamide
CID 55376976
(E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid
CID 120693343
1-(2,4-difluorobenzoyl)-N-[1-[4-(propanoylamino)phenyl]ethyl]piperidine-4-carboxamide
CID 55655878
1-(2,4-difluorobenzoyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide
CID 119506667
(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 588075
N-[2-(diethylamino)-2-phenylethyl]-1-(2,4-difluorobenzoyl)piperidine-4-carboxamide
CID 24649842

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid (CID 120693182) is (E)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)C(=O)O.
What is the InChIKey of (E)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid?
The InChIKey is QTQFGHXGAXJIRZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H22F2N2O4/c1-2-3-4-16(19(26)27)22-17(24)12-7-9-23(10-8-12)18(25)14-6-5-13(20)11-15(14)21/h2-3,5-6,11-12,16H,4,7-10H2,1H3,(H,22,24)(H,26,27)/b3-2+.
What are the key properties of (E)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid?
(E)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid has a molecular weight of 380.39 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).