1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide

C24H30ClFN2O — CID 45012835

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide
SMILESCC(C)c1ccc(CCNC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C24H30ClFN2O/c1-17(2)19-8-6-18(7-9-19)10-13-27-24(29)20-11-14-28(15-12-20)16-21-22(25)4-3-5-23(21)26/h3-9,17,20H,10-16H2,1-2H3,(H,27,29)
InChIKeyAYSMMPNEODOTNA-UHFFFAOYSA-N
MW416.97 g/mol
LogP5.17
Rot. Bonds7

About 1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide

1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 45012835) has the molecular formula C24H30ClFN2O and a molecular weight of 416.97 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide
PubChem CID45012835
Molecular FormulaC24H30ClFN2O
Molecular Weight416.97 g/mol
Exact Mass416.20
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide
SMILESCC(C)c1ccc(CCNC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C24H30ClFN2O/c1-17(2)19-8-6-18(7-9-19)10-13-27-24(29)20-11-14-28(15-12-20)16-21-22(25)4-3-5-23(21)26/h3-9,17,20H,10-16H2,1-2H3,(H,27,29)
InChIKeyAYSMMPNEODOTNA-UHFFFAOYSA-N
XLogP5.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 2903396
1-[(2-chloro-6-fluorophenyl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 46776174
N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
CID 53284596
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 7316831
1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide
CID 53284587
1-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 45015752
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide
CID 94025120
N-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249339
1-[(2-chloro-6-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 53284574
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 45020578
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 40921987
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 45018841

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide (CID 45012835) is 1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide is CC(C)c1ccc(CCNC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is AYSMMPNEODOTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN2O/c1-17(2)19-8-6-18(7-9-19)10-13-27-24(29)20-11-14-28(15-12-20)16-21-22(25)4-3-5-23(21)26/h3-9,17,20H,10-16H2,1-2H3,(H,27,29).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide?
1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 416.97 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 45012835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).