1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide

C23H25ClFN3O2 — CID 100685415

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H25ClFN3O2/c1-2-11-26-23(30)19-5-3-4-6-21(19)27-22(29)16-9-12-28(13-10-16)15-17-7-8-18(24)14-20(17)25/h2-8,14,16H,1,9-13,15H2,(H,26,30)(H,27,29)
InChIKeyHPSJQVJNKQOACP-UHFFFAOYSA-N
MW429.92 g/mol
LogP4.25
Rot. Bonds7

About 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide

1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide (PubChem CID 100685415) has the molecular formula C23H25ClFN3O2 and a molecular weight of 429.92 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide
PubChem CID100685415
Molecular FormulaC23H25ClFN3O2
Molecular Weight429.92 g/mol
Exact Mass429.16
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H25ClFN3O2/c1-2-11-26-23(30)19-5-3-4-6-21(19)27-22(29)16-9-12-28(13-10-16)15-17-7-8-18(24)14-20(17)25/h2-8,14,16H,1,9-13,15H2,(H,26,30)(H,27,29)
InChIKeyHPSJQVJNKQOACP-UHFFFAOYSA-N
XLogP4.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 54.25
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

1-[(2,6-dichlorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 43923614
1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 100685326
1-[(4-chloro-2-fluorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 99826811
1-[(2,4-dichlorophenyl)methyl]-N-[2-(2-methylpropylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 43923491
N-[2-(butylcarbamoyl)phenyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 38097310
1-[(2,6-dichlorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43923606
N-[2-(benzylcarbamoyl)phenyl]-1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 45013822
1-[(4-chloro-2-fluorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 100683953
(3R)-1-(4-chlorobenzoyl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 39996060
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 99827159
1-(4-chlorophenyl)sulfonyl-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 24622856
1-[(4-chloro-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 100684049

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide (CID 100685415) is 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide is C=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide?
The InChIKey is HPSJQVJNKQOACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O2/c1-2-11-26-23(30)19-5-3-4-6-21(19)27-22(29)16-9-12-28(13-10-16)15-17-7-8-18(24)14-20(17)25/h2-8,14,16H,1,9-13,15H2,(H,26,30)(H,27,29).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide?
1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide has a molecular weight of 429.92 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 100685415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).