N-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide

C20H21BrF2N2O2 — CID 71889570

IUPACN-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
SMILESO=C(N1CCC(CO)CC1)N(Cc1ccc(Br)cc1)c1ccc(F)cc1F
InChIInChI=1S/C20H21BrF2N2O2/c21-16-3-1-14(2-4-16)12-25(19-6-5-17(22)11-18(19)23)20(27)24-9-7-15(13-26)8-10-24/h1-6,11,15,26H,7-10,12-13H2
InChIKeyQJLSFSCBEWQLSR-UHFFFAOYSA-N
MW439.30 g/mol
LogP4.56
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide

N-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide (PubChem CID 71889570) has the molecular formula C20H21BrF2N2O2 and a molecular weight of 439.30 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
PubChem CID71889570
Molecular FormulaC20H21BrF2N2O2
Molecular Weight439.30 g/mol
Exact Mass438.08
IUPAC NameN-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
SMILESO=C(N1CCC(CO)CC1)N(Cc1ccc(Br)cc1)c1ccc(F)cc1F
InChIInChI=1S/C20H21BrF2N2O2/c21-16-3-1-14(2-4-16)12-25(19-6-5-17(22)11-18(19)23)20(27)24-9-7-15(13-26)8-10-24/h1-6,11,15,26H,7-10,12-13H2
InChIKeyQJLSFSCBEWQLSR-UHFFFAOYSA-N
XLogP4.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784678
4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid
CID 134247100
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443905
N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperidine-1-carboxamide
CID 159584157
N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443332
N-(4-bromophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetamide
CID 47345433
N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 86281861
methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate
CID 90193361
methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate
CID 163475357
N-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443782
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 65100273
4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 67000077

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide (CID 71889570) is N-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide is O=C(N1CCC(CO)CC1)N(Cc1ccc(Br)cc1)c1ccc(F)cc1F.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide?
The InChIKey is QJLSFSCBEWQLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF2N2O2/c21-16-3-1-14(2-4-16)12-25(19-6-5-17(22)11-18(19)23)20(27)24-9-7-15(13-26)8-10-24/h1-6,11,15,26H,7-10,12-13H2.
What are the key properties of N-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide?
N-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide has a molecular weight of 439.30 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide is sourced from PubChem (CID 71889570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).