5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide

C22H20BrF2N3O2 — CID 100829680

IUPAC5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NC[C@@H](c1ccc(F)cc1F)N1CCCC1)c1cc(-c2ccc(Br)cc2)on1
InChIInChI=1S/C22H20BrF2N3O2/c23-15-5-3-14(4-6-15)21-12-19(27-30-21)22(29)26-13-20(28-9-1-2-10-28)17-8-7-16(24)11-18(17)25/h3-8,11-12,20H,1-2,9-10,13H2,(H,26,29)/t20-/m0/s1
InChIKeyUUKUMDKRXMCBEY-FQEVSTJZSA-N
MW476.32 g/mol
LogP4.95
Rot. Bonds6

About 5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide

5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide (PubChem CID 100829680) has the molecular formula C22H20BrF2N3O2 and a molecular weight of 476.32 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
PubChem CID100829680
Molecular FormulaC22H20BrF2N3O2
Molecular Weight476.32 g/mol
Exact Mass475.07
IUPAC Name5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NC[C@@H](c1ccc(F)cc1F)N1CCCC1)c1cc(-c2ccc(Br)cc2)on1
InChIInChI=1S/C22H20BrF2N3O2/c23-15-5-3-14(4-6-15)21-12-19(27-30-21)22(29)26-13-20(28-9-1-2-10-28)17-8-7-16(24)11-18(17)25/h3-8,11-12,20H,1-2,9-10,13H2,(H,26,29)/t20-/m0/s1
InChIKeyUUKUMDKRXMCBEY-FQEVSTJZSA-N
XLogP4.95
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 100829675
5-(4-bromophenyl)-N-[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 42272204
5-(4-bromophenyl)-N-[(2R)-2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 35582679
5-(4-ethoxyphenyl)-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 39866513
5-(4-chlorophenyl)-N-[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 39865815
N-[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 43843501
N-[2-(5-methylfuran-2-yl)-2-piperidin-1-ylethyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 22509666
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 26833968
N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride
CID 146052722
5-(4-ethoxyphenyl)-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 50754362
5-(4-bromophenyl)-N-[(2R)-2-(5-methylfuran-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 26835251
5-(4-ethoxyphenyl)-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1,2-oxazole-3-carboxamide
CID 50754292

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide (CID 100829680) is 5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide is O=C(NC[C@@H](c1ccc(F)cc1F)N1CCCC1)c1cc(-c2ccc(Br)cc2)on1.
What is the InChIKey of 5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is UUKUMDKRXMCBEY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20BrF2N3O2/c23-15-5-3-14(4-6-15)21-12-19(27-30-21)22(29)26-13-20(28-9-1-2-10-28)17-8-7-16(24)11-18(17)25/h3-8,11-12,20H,1-2,9-10,13H2,(H,26,29)/t20-/m0/s1.
What are the key properties of 5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide?
5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 476.32 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 100829680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).