N-[(3,5-dibromophenyl)methyl]-2-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]propanamide

C22H25Br2FN2O — CID 91221517

IUPACN-[(3,5-dibromophenyl)methyl]-2-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]propanamide
SMILESCc1cc(C2CCN(C(C)C(=O)NCc3cc(Br)cc(Br)c3)CC2)ccc1F
InChIInChI=1S/C22H25Br2FN2O/c1-14-9-18(3-4-21(14)25)17-5-7-27(8-6-17)15(2)22(28)26-13-16-10-19(23)12-20(24)11-16/h3-4,9-12,15,17H,5-8,13H2,1-2H3,(H,26,28)
InChIKeyOSTZZGKMPABFAE-UHFFFAOYSA-N
MW512.26 g/mol
LogP5.54
Rot. Bonds5

About N-[(3,5-dibromophenyl)methyl]-2-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]propanamide

N-[(3,5-dibromophenyl)methyl]-2-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]propanamide (PubChem CID 91221517) has the molecular formula C22H25Br2FN2O and a molecular weight of 512.26 g/mol. Its IUPAC name is N-[(3,5-dibromophenyl)methyl]-2-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-[(3,5-dibromophenyl)methyl]-2-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]propanamide
PubChem CID91221517
Molecular FormulaC22H25Br2FN2O
Molecular Weight512.26 g/mol
Exact Mass510.03
IUPAC NameN-[(3,5-dibromophenyl)methyl]-2-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]propanamide
SMILESCc1cc(C2CCN(C(C)C(=O)NCc3cc(Br)cc(Br)c3)CC2)ccc1F
InChIInChI=1S/C22H25Br2FN2O/c1-14-9-18(3-4-21(14)25)17-5-7-27(8-6-17)15(2)22(28)26-13-16-10-19(23)12-20(24)11-16/h3-4,9-12,15,17H,5-8,13H2,1-2H3,(H,26,28)
InChIKeyOSTZZGKMPABFAE-UHFFFAOYSA-N
XLogP5.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.26
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide
CID 95330628
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958923
3-(4-fluoro-3-methylphenyl)pyrrolidine-1-carboxylic acid
CID 175474650
(2S)-N-[(2-fluorophenyl)methyl]-2-[(3S)-3-phenylpyrrolidin-1-yl]propanamide
CID 100851383
1-[1-(benzylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906793
N-[(2-fluorophenyl)methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 110899328
N-[(2-fluorophenyl)methyl]-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111113698
(2R)-2-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidin-1-yl]propanoic acid
CID 124689641
N-[(4-chlorophenyl)methyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 111543820
1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 55838036
1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907889
2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]butanoic acid
CID 115185958

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromophenyl)methyl]-2-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]propanamide?
The IUPAC name of N-[(3,5-dibromophenyl)methyl]-2-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]propanamide (CID 91221517) is N-[(3,5-dibromophenyl)methyl]-2-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]propanamide.
What is the SMILES notation for N-[(3,5-dibromophenyl)methyl]-2-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]propanamide?
The canonical SMILES for N-[(3,5-dibromophenyl)methyl]-2-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]propanamide is Cc1cc(C2CCN(C(C)C(=O)NCc3cc(Br)cc(Br)c3)CC2)ccc1F.
What is the InChIKey of N-[(3,5-dibromophenyl)methyl]-2-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]propanamide?
The InChIKey is OSTZZGKMPABFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Br2FN2O/c1-14-9-18(3-4-21(14)25)17-5-7-27(8-6-17)15(2)22(28)26-13-16-10-19(23)12-20(24)11-16/h3-4,9-12,15,17H,5-8,13H2,1-2H3,(H,26,28).
What are the key properties of N-[(3,5-dibromophenyl)methyl]-2-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]propanamide?
N-[(3,5-dibromophenyl)methyl]-2-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]propanamide has a molecular weight of 512.26 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromophenyl)methyl]-2-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]propanamide is sourced from PubChem (CID 91221517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).