(2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide

C20H21BrFNO3 — CID 38929220

IUPAC(2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CN(C(=O)[C@H](C)Oc2ccc(F)cc2Br)C2CC2)cc1
InChIInChI=1S/C20H21BrFNO3/c1-13(26-19-10-5-15(22)11-18(19)21)20(24)23(16-6-7-16)12-14-3-8-17(25-2)9-4-14/h3-5,8-11,13,16H,6-7,12H2,1-2H3/t13-/m0/s1
InChIKeyGNAVNEDMFKZMAU-ZDUSSCGKSA-N
MW422.29 g/mol
LogP4.56
Rot. Bonds7

About (2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide

(2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 38929220) has the molecular formula C20H21BrFNO3 and a molecular weight of 422.29 g/mol. Its IUPAC name is (2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID38929220
Molecular FormulaC20H21BrFNO3
Molecular Weight422.29 g/mol
Exact Mass421.07
IUPAC Name(2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CN(C(=O)[C@H](C)Oc2ccc(F)cc2Br)C2CC2)cc1
InChIInChI=1S/C20H21BrFNO3/c1-13(26-19-10-5-15(22)11-18(19)21)20(24)23(16-6-7-16)12-14-3-8-17(25-2)9-4-14/h3-5,8-11,13,16H,6-7,12H2,1-2H3/t13-/m0/s1
InChIKeyGNAVNEDMFKZMAU-ZDUSSCGKSA-N
XLogP4.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 43077898
2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]propanamide
CID 55965679
2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid
CID 119203508
2-(2-bromo-4-fluorophenoxy)-N-piperidin-4-yl-N-propylpropanamide;hydrochloride
CID 119824478
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 3344644
(2S)-2-(2-bromo-4-fluorophenoxy)-N-methyl-N-piperidin-4-ylpropanamide
CID 124571160
N-cyclopropyl-2-(2,4-dibromophenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 26378786
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 4220003
2-bromo-N-cyclopropyl-N-[(4-fluorophenyl)methyl]propanamide
CID 107904215
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 18818033
(2R)-2-(4-fluorophenoxy)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 42560933
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 3348137

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide (CID 38929220) is (2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CN(C(=O)[C@H](C)Oc2ccc(F)cc2Br)C2CC2)cc1.
What is the InChIKey of (2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is GNAVNEDMFKZMAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21BrFNO3/c1-13(26-19-10-5-15(22)11-18(19)21)20(24)23(16-6-7-16)12-14-3-8-17(25-2)9-4-14/h3-5,8-11,13,16H,6-7,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide?
(2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 422.29 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 38929220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).