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

C22H21F2N3O2 — CID 100829675

IUPACN-[(2S)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESO=C(NC[C@H](c1ccc(F)cc1F)N1CCCC1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C22H21F2N3O2/c23-16-8-9-17(18(24)12-16)20(27-10-4-5-11-27)14-25-22(28)19-13-21(29-26-19)15-6-2-1-3-7-15/h1-3,6-9,12-13,20H,4-5,10-11,14H2,(H,25,28)/t20-/m1/s1
InChIKeyMMOVWCMFGMLBEV-HXUWFJFHSA-N
MW397.43 g/mol
LogP4.19
Rot. Bonds6

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

N-[(2S)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 100829675) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[(2S)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID100829675
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[(2S)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESO=C(NC[C@H](c1ccc(F)cc1F)N1CCCC1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C22H21F2N3O2/c23-16-8-9-17(18(24)12-16)20(27-10-4-5-11-27)14-25-22(28)19-13-21(29-26-19)15-6-2-1-3-7-15/h1-3,6-9,12-13,20H,4-5,10-11,14H2,(H,25,28)/t20-/m1/s1
InChIKeyMMOVWCMFGMLBEV-HXUWFJFHSA-N
XLogP4.19
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-bromophenyl)-N-[(2R)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 100829680
N-[(2R)-2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42272210
5-(4-ethoxyphenyl)-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 39866513
N-[2-(5-methylfuran-2-yl)-2-piperidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 22509660
N-[2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 91813432
N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 17016119
5-(4-bromophenyl)-N-[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 42272204
5-[4-(2-methylpropoxy)phenyl]-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 35582758
5-[4-(2-methylpropoxy)phenyl]-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 35582755
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 26833968
5-(4-chlorophenyl)-N-[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 39865815
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 N-[(2S)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 100829675) is N-[(2S)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide is O=C(NC[C@H](c1ccc(F)cc1F)N1CCCC1)c1cc(-c2ccccc2)on1.
What is the InChIKey of N-[(2S)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is MMOVWCMFGMLBEV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c23-16-8-9-17(18(24)12-16)20(27-10-4-5-11-27)14-25-22(28)19-13-21(29-26-19)15-6-2-1-3-7-15/h1-3,6-9,12-13,20H,4-5,10-11,14H2,(H,25,28)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[(2S)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 100829675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).