(4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate

C22H19BrFN3O3 — CID 67843879

IUPAC(4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate
SMILESO=C(NCCN(C(=O)c1cncc(Br)c1)c1ccccc1)OCc1ccc(F)cc1
InChIInChI=1S/C22H19BrFN3O3/c23-18-12-17(13-25-14-18)21(28)27(20-4-2-1-3-5-20)11-10-26-22(29)30-15-16-6-8-19(24)9-7-16/h1-9,12-14H,10-11,15H2,(H,26,29)
InChIKeyMHYHEVCTWSHBLT-UHFFFAOYSA-N
MW472.31 g/mol
LogP4.56
Rot. Bonds7

About (4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate

(4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate (PubChem CID 67843879) has the molecular formula C22H19BrFN3O3 and a molecular weight of 472.31 g/mol. Its IUPAC name is (4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate
PubChem CID67843879
Molecular FormulaC22H19BrFN3O3
Molecular Weight472.31 g/mol
Exact Mass471.06
IUPAC Name(4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate
SMILESO=C(NCCN(C(=O)c1cncc(Br)c1)c1ccccc1)OCc1ccc(F)cc1
InChIInChI=1S/C22H19BrFN3O3/c23-18-12-17(13-25-14-18)21(28)27(20-4-2-1-3-5-20)11-10-26-22(29)30-15-16-6-8-19(24)9-7-16/h1-9,12-14H,10-11,15H2,(H,26,29)
InChIKeyMHYHEVCTWSHBLT-UHFFFAOYSA-N
XLogP4.56
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl N-(2-hydroxyethyl)carbamate
CID 67868740
2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 67868188
5-bromo-N-phenyl-N-(2-phenylethyl)pyridine-3-carboxamide
CID 51126618
1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate
CID 70359229
2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl N-(2-hydroxyethyl)-N-methylcarbamate
CID 67868521
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
5-bromo-N-cyclohexyl-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 8834530
N-butyl-5-hydroxy-N-phenylpyridine-3-carboxamide
CID 64586177
N-ethyl-N-(4-fluorophenyl)-5-hydroxypyridine-3-carboxamide
CID 63859639
N-(4-aminophenyl)-5-bromo-N-ethylpyridine-3-carboxamide
CID 63230213
benzyl N-[2-(4-bromophenyl)-2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate
CID 160529948
benzyl N-[2-[bis(2-hydroxyethyl)amino]ethyl]carbamate
CID 23510764

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate?
The IUPAC name of (4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate (CID 67843879) is (4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate.
What is the SMILES notation for (4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate?
The canonical SMILES for (4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate is O=C(NCCN(C(=O)c1cncc(Br)c1)c1ccccc1)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate?
The InChIKey is MHYHEVCTWSHBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN3O3/c23-18-12-17(13-25-14-18)21(28)27(20-4-2-1-3-5-20)11-10-26-22(29)30-15-16-6-8-19(24)9-7-16/h1-9,12-14H,10-11,15H2,(H,26,29).
What are the key properties of (4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate?
(4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate has a molecular weight of 472.31 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate is sourced from PubChem (CID 67843879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).