(2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide

C22H26BrFN2O2 — CID 100572254

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C22H26BrFN2O2/c1-3-4-12-25-22(28)16(2)26(15-18-6-5-7-19(23)13-18)21(27)14-17-8-10-20(24)11-9-17/h5-11,13,16H,3-4,12,14-15H2,1-2H3,(H,25,28)/t16-/m1/s1
InChIKeyYOBFLYGBWSVPAJ-MRXNPFEDSA-N
MW449.36 g/mol
LogP4.46
Rot. Bonds9

About (2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide (PubChem CID 100572254) has the molecular formula C22H26BrFN2O2 and a molecular weight of 449.36 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide
PubChem CID100572254
Molecular FormulaC22H26BrFN2O2
Molecular Weight449.36 g/mol
Exact Mass448.12
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C22H26BrFN2O2/c1-3-4-12-25-22(28)16(2)26(15-18-6-5-7-19(23)13-18)21(27)14-17-8-10-20(24)11-9-17/h5-11,13,16H,3-4,12,14-15H2,1-2H3,(H,25,28)/t16-/m1/s1
InChIKeyYOBFLYGBWSVPAJ-MRXNPFEDSA-N
XLogP4.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194744
N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]propanamide
CID 132703411
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 132736489
(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100571809
2-[(3-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide
CID 133151771
N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 132705518
(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide
CID 100571204
N-butyl-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132703784
2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide
CID 133152030
2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide
CID 132617552
(2S)-2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100569482
(2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide
CID 100565597

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide (CID 100572254) is (2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(F)cc1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide?
The InChIKey is YOBFLYGBWSVPAJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26BrFN2O2/c1-3-4-12-25-22(28)16(2)26(15-18-6-5-7-19(23)13-18)21(27)14-17-8-10-20(24)11-9-17/h5-11,13,16H,3-4,12,14-15H2,1-2H3,(H,25,28)/t16-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide has a molecular weight of 449.36 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100572254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).