[1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate

C26H24ClFN4O3 — CID 21088824

IUPAC[1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate
SMILES[H]/N=C1\CCCCN1c1ccc(NC(=O)C(OC(=O)Nc2ccc(Cl)cc2)c2ccccc2F)cc1
InChIInChI=1S/C26H24ClFN4O3/c27-17-8-10-19(11-9-17)31-26(34)35-24(21-5-1-2-6-22(21)28)25(33)30-18-12-14-20(15-13-18)32-16-4-3-7-23(32)29/h1-2,5-6,8-15,24,29H,3-4,7,16H2,(H,30,33)(H,31,34)/b29-23+
InChIKeyPXRMAFBZUOJIPL-BYNJWEBRSA-N
MW494.95 g/mol
LogP6.38
Rot. Bonds6

About [1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate

[1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate (PubChem CID 21088824) has the molecular formula C26H24ClFN4O3 and a molecular weight of 494.95 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate
PubChem CID21088824
Molecular FormulaC26H24ClFN4O3
Molecular Weight494.95 g/mol
Exact Mass494.15
IUPAC Name[1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate
SMILES[H]/N=C1\CCCCN1c1ccc(NC(=O)C(OC(=O)Nc2ccc(Cl)cc2)c2ccccc2F)cc1
InChIInChI=1S/C26H24ClFN4O3/c27-17-8-10-19(11-9-17)31-26(34)35-24(21-5-1-2-6-22(21)28)25(33)30-18-12-14-20(15-13-18)32-16-4-3-7-23(32)29/h1-2,5-6,8-15,24,29H,3-4,7,16H2,(H,30,33)(H,31,34)/b29-23+
InChIKeyPXRMAFBZUOJIPL-BYNJWEBRSA-N
XLogP6.38
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.95
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate
CID 10368008
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 11754720
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 21088813
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride
CID 131738098
3-[[1-(2-fluorophenyl)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl]amino]benzamide
CID 69337383
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952921
N-(4-chlorophenyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 36678322
[(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid
CID 11353939
2-fluoro-5-(2-iminopiperidin-1-yl)benzonitrile
CID 62315767
N-[2-benzyl-3-(4-chloroanilino)-3-oxopropyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 10435661
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 46659070
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanediamide
CID 69439819

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate?
The IUPAC name of [1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate (CID 21088824) is [1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate is [H]/N=C1\CCCCN1c1ccc(NC(=O)C(OC(=O)Nc2ccc(Cl)cc2)c2ccccc2F)cc1.
What is the InChIKey of [1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate?
The InChIKey is PXRMAFBZUOJIPL-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H24ClFN4O3/c27-17-8-10-19(11-9-17)31-26(34)35-24(21-5-1-2-6-22(21)28)25(33)30-18-12-14-20(15-13-18)32-16-4-3-7-23(32)29/h1-2,5-6,8-15,24,29H,3-4,7,16H2,(H,30,33)(H,31,34)/b29-23+.
What are the key properties of [1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate?
[1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate has a molecular weight of 494.95 g/mol, XLogP of 6.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 21088824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).