2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide

C23H27BrFN3O3 — CID 56508597

IUPAC2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
SMILESO=C(CN(CCO)Cc1cc(Br)ccc1F)NCc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C23H27BrFN3O3/c24-20-7-8-21(25)19(13-20)15-27(11-12-29)16-22(30)26-14-17-3-5-18(6-4-17)23(31)28-9-1-2-10-28/h3-8,13,29H,1-2,9-12,14-16H2,(H,26,30)
InChIKeyWHPXNDKWYMJDOB-UHFFFAOYSA-N
MW492.39 g/mol
LogP2.93
Rot. Bonds9

About 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide

2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide (PubChem CID 56508597) has the molecular formula C23H27BrFN3O3 and a molecular weight of 492.39 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
PubChem CID56508597
Molecular FormulaC23H27BrFN3O3
Molecular Weight492.39 g/mol
Exact Mass491.12
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
SMILESO=C(CN(CCO)Cc1cc(Br)ccc1F)NCc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C23H27BrFN3O3/c24-20-7-8-21(25)19(13-20)15-27(11-12-29)16-22(30)26-14-17-3-5-18(6-4-17)23(31)28-9-1-2-10-28/h3-8,13,29H,1-2,9-12,14-16H2,(H,26,30)
InChIKeyWHPXNDKWYMJDOB-UHFFFAOYSA-N
XLogP2.93
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluorophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 18159675
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid
CID 119135294
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 56510541
2-[(4-chlorophenyl)methyl-methylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 38180894
3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-ethylpropanamide
CID 110932129
2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 60505775
2-fluoro-N-[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]benzamide
CID 18153747
ethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate
CID 99795828
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide
CID 56508986
2-[cyclopentyl(furan-2-ylmethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 55828900
2-[5-chloro-2-(pyrrolidine-1-carbonyl)anilino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 60536259

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide (CID 56508597) is 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide is O=C(CN(CCO)Cc1cc(Br)ccc1F)NCc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The InChIKey is WHPXNDKWYMJDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrFN3O3/c24-20-7-8-21(25)19(13-20)15-27(11-12-29)16-22(30)26-14-17-3-5-18(6-4-17)23(31)28-9-1-2-10-28/h3-8,13,29H,1-2,9-12,14-16H2,(H,26,30).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide has a molecular weight of 492.39 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide is sourced from PubChem (CID 56508597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).