[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C20H22BrFN2O3 — CID 18228026

IUPAC[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1)c1cc(Br)c[nH]1
InChIInChI=1S/C20H22BrFN2O3/c21-15-10-18(23-11-15)20(26)27-13-19(25)24(17-4-2-1-3-5-17)12-14-6-8-16(22)9-7-14/h6-11,17,23H,1-5,12-13H2
InChIKeyGXJZPWYLGPURPU-UHFFFAOYSA-N
MW437.31 g/mol
LogP4.43
Rot. Bonds6

About [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18228026) has the molecular formula C20H22BrFN2O3 and a molecular weight of 437.31 g/mol. Its IUPAC name is [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18228026
Molecular FormulaC20H22BrFN2O3
Molecular Weight437.31 g/mol
Exact Mass436.08
IUPAC Name[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1)c1cc(Br)c[nH]1
InChIInChI=1S/C20H22BrFN2O3/c21-15-10-18(23-11-15)20(26)27-13-19(25)24(17-4-2-1-3-5-17)12-14-6-8-16(22)9-7-14/h6-11,17,23H,1-5,12-13H2
InChIKeyGXJZPWYLGPURPU-UHFFFAOYSA-N
XLogP4.43
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
Pyridinium, 1-[2-[[(4-bromo-1H-pyrrol-2-yl)carbonyl]oxy]ethyl]-3-carboxy-, inner salt
CID 10472336
Pyridine-2-carboxylic acid benzylcarbamoyl-methyl ester
CID 2351947
Ethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71453845
Ethyl 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71457365
Ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71459225
[2-Oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2440943
[2-Oxo-2-(2-phenylethylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2629246
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4041504
[2-Oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate
CID 2366016
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate
CID 5034039
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 32496872

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 18228026) is [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is O=C(OCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1)c1cc(Br)c[nH]1.
What is the InChIKey of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is GXJZPWYLGPURPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O3/c21-15-10-18(23-11-15)20(26)27-13-19(25)24(17-4-2-1-3-5-17)12-14-6-8-16(22)9-7-14/h6-11,17,23H,1-5,12-13H2.
What are the key properties of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 437.31 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18228026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).