N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide

C19H25ClFN3O3 — CID 167892618

IUPACN-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide
SMILESCC(C)C1CCC(C(=O)NCc2ccc(CNC(=O)CCl)cc2F)C(=O)N1
InChIInChI=1S/C19H25ClFN3O3/c1-11(2)16-6-5-14(19(27)24-16)18(26)23-10-13-4-3-12(7-15(13)21)9-22-17(25)8-20/h3-4,7,11,14,16H,5-6,8-10H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeySNTBLIIWINWUBN-UHFFFAOYSA-N
MW397.88 g/mol
LogP1.85
Rot. Bonds7

About N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide

N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide (PubChem CID 167892618) has the molecular formula C19H25ClFN3O3 and a molecular weight of 397.88 g/mol. Its IUPAC name is N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide
PubChem CID167892618
Molecular FormulaC19H25ClFN3O3
Molecular Weight397.88 g/mol
Exact Mass397.16
IUPAC NameN-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide
SMILESCC(C)C1CCC(C(=O)NCc2ccc(CNC(=O)CCl)cc2F)C(=O)N1
InChIInChI=1S/C19H25ClFN3O3/c1-11(2)16-6-5-14(19(27)24-16)18(26)23-10-13-4-3-12(7-15(13)21)9-22-17(25)8-20/h3-4,7,11,14,16H,5-6,8-10H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeySNTBLIIWINWUBN-UHFFFAOYSA-N
XLogP1.85
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 154874876
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 99827159
2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide
CID 96582200
2-chloro-N-[(4-fluorophenyl)methyl]acetamide
CID 2303709
(2R)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-2-carboxamide
CID 93057625
(2R)-2-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidin-1-yl]propanoic acid
CID 124689641
2-chloro-N-[(3-cyclopropyl-4-methylphenyl)methyl]acetamide
CID 166419507
N-[(4-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 127263481
2-chloro-N-[(3-hydroxy-4-methylphenyl)methyl]acetamide
CID 166415827
2-(azetidin-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 64616556
1-[(2R)-2-aminopropanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 119287979
1-[(5-bromonaphthalen-1-yl)methyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 167975349

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide?
The IUPAC name of N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide (CID 167892618) is N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide?
The canonical SMILES for N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide is CC(C)C1CCC(C(=O)NCc2ccc(CNC(=O)CCl)cc2F)C(=O)N1.
What is the InChIKey of N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide?
The InChIKey is SNTBLIIWINWUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN3O3/c1-11(2)16-6-5-14(19(27)24-16)18(26)23-10-13-4-3-12(7-15(13)21)9-22-17(25)8-20/h3-4,7,11,14,16H,5-6,8-10H2,1-2H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide?
N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide has a molecular weight of 397.88 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 167892618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).