[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone

C21H21ClFN3O3 — CID 93070162

IUPAC[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC[C@@H]1c1cc(C(C)C)on1
InChIInChI=1S/C21H21ClFN3O3/c1-11(2)17-10-15(24-29-17)16-8-5-9-26(16)21(27)18-12(3)28-25-20(18)19-13(22)6-4-7-14(19)23/h4,6-7,10-11,16H,5,8-9H2,1-3H3/t16-/m1/s1
InChIKeyNBXMUDIHOQUDTD-MRXNPFEDSA-N
MW417.87 g/mol
LogP5.53
Rot. Bonds4

About [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone

[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 93070162) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
PubChem CID93070162
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC[C@@H]1c1cc(C(C)C)on1
InChIInChI=1S/C21H21ClFN3O3/c1-11(2)17-10-15(24-29-17)16-8-5-9-26(16)21(27)18-12(3)28-25-20(18)19-13(22)6-4-7-14(19)23/h4,6-7,10-11,16H,5,8-9H2,1-3H3/t16-/m1/s1
InChIKeyNBXMUDIHOQUDTD-MRXNPFEDSA-N
XLogP5.53
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.87
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 50809168
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 50746969
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 95269639
(3-fluorophenyl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 22586684
(2-fluorophenyl)-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92731704
(3-methylphenyl)-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 95052029
(4-fluorophenyl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 22586683
(4-fluorophenyl)-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92731701
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride
CID 119517807
(2-chloro-6-fluorophenyl)-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone
CID 46366289
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 52726149
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 50809663

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone (CID 93070162) is [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC[C@@H]1c1cc(C(C)C)on1.
What is the InChIKey of [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is NBXMUDIHOQUDTD-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-11(2)17-10-15(24-29-17)16-8-5-9-26(16)21(27)18-12(3)28-25-20(18)19-13(22)6-4-7-14(19)23/h4,6-7,10-11,16H,5,8-9H2,1-3H3/t16-/m1/s1.
What are the key properties of [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone?
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 417.87 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 93070162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).