(2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide

C19H20BrFN2O3 — CID 100644872

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F
InChIInChI=1S/C19H20BrFN2O3/c1-13(19(25)22-2)23(11-14-6-5-7-15(20)10-14)18(24)12-26-17-9-4-3-8-16(17)21/h3-10,13H,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyTZZKQDLASOTTII-ZDUSSCGKSA-N
MW423.28 g/mol
LogP3.13
Rot. Bonds7

About (2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide (PubChem CID 100644872) has the molecular formula C19H20BrFN2O3 and a molecular weight of 423.28 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide
PubChem CID100644872
Molecular FormulaC19H20BrFN2O3
Molecular Weight423.28 g/mol
Exact Mass422.06
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F
InChIInChI=1S/C19H20BrFN2O3/c1-13(19(25)22-2)23(11-14-6-5-7-15(20)10-14)18(24)12-26-17-9-4-3-8-16(17)21/h3-10,13H,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyTZZKQDLASOTTII-ZDUSSCGKSA-N
XLogP3.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132654004
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide
CID 100620282
2-[(3-chlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide
CID 132762600
2-[(3-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132612451
(2S)-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100633159
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100642342
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
CID 132623804
(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
CID 100644017
(2S)-2-[(3-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 100642684
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100642207
2-[(3-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132612461
2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194635

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide (CID 100644872) is (2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide?
The InChIKey is TZZKQDLASOTTII-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20BrFN2O3/c1-13(19(25)22-2)23(11-14-6-5-7-15(20)10-14)18(24)12-26-17-9-4-3-8-16(17)21/h3-10,13H,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide has a molecular weight of 423.28 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100644872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).