3-[(2S,4S)-4-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-oxooxolan-2-yl]propanamide

C24H23FN2O4 — CID 142759864

IUPAC3-[(2S,4S)-4-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-oxooxolan-2-yl]propanamide
SMILESCc1nc(-c2ccc(-c3ccc([C@@H]4C[C@H](CCC(N)=O)OC4=O)cc3F)cc2)oc1C
InChIInChI=1S/C24H23FN2O4/c1-13-14(2)30-23(27-13)16-5-3-15(4-6-16)19-9-7-17(11-21(19)25)20-12-18(31-24(20)29)8-10-22(26)28/h3-7,9,11,18,20H,8,10,12H2,1-2H3,(H2,26,28)/t18-,20-/m0/s1
InChIKeyBJKHQLDSYWBMGN-ICSRJNTNSA-N
MW422.46 g/mol
LogP4.43
Rot. Bonds6

About 3-[(2S,4S)-4-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-oxooxolan-2-yl]propanamide

3-[(2S,4S)-4-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-oxooxolan-2-yl]propanamide (PubChem CID 142759864) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is 3-[(2S,4S)-4-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-oxooxolan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(2S,4S)-4-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-oxooxolan-2-yl]propanamide
PubChem CID142759864
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name3-[(2S,4S)-4-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-oxooxolan-2-yl]propanamide
SMILESCc1nc(-c2ccc(-c3ccc([C@@H]4C[C@H](CCC(N)=O)OC4=O)cc3F)cc2)oc1C
InChIInChI=1S/C24H23FN2O4/c1-13-14(2)30-23(27-13)16-5-3-15(4-6-16)19-9-7-17(11-21(19)25)20-12-18(31-24(20)29)8-10-22(26)28/h3-7,9,11,18,20H,8,10,12H2,1-2H3,(H2,26,28)/t18-,20-/m0/s1
InChIKeyBJKHQLDSYWBMGN-ICSRJNTNSA-N
XLogP4.43
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-4-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-oxooxolan-2-yl]propanamide?
The IUPAC name of 3-[(2S,4S)-4-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-oxooxolan-2-yl]propanamide (CID 142759864) is 3-[(2S,4S)-4-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-oxooxolan-2-yl]propanamide.
What is the SMILES notation for 3-[(2S,4S)-4-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-oxooxolan-2-yl]propanamide?
The canonical SMILES for 3-[(2S,4S)-4-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-oxooxolan-2-yl]propanamide is Cc1nc(-c2ccc(-c3ccc([C@@H]4C[C@H](CCC(N)=O)OC4=O)cc3F)cc2)oc1C.
What is the InChIKey of 3-[(2S,4S)-4-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-oxooxolan-2-yl]propanamide?
The InChIKey is BJKHQLDSYWBMGN-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-13-14(2)30-23(27-13)16-5-3-15(4-6-16)19-9-7-17(11-21(19)25)20-12-18(31-24(20)29)8-10-22(26)28/h3-7,9,11,18,20H,8,10,12H2,1-2H3,(H2,26,28)/t18-,20-/m0/s1.
What are the key properties of 3-[(2S,4S)-4-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-oxooxolan-2-yl]propanamide?
3-[(2S,4S)-4-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-oxooxolan-2-yl]propanamide has a molecular weight of 422.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-4-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-oxooxolan-2-yl]propanamide is sourced from PubChem (CID 142759864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).