methyl 3-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate

C25H25F3N2O5 — CID 44555495

IUPACmethyl 3-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(C2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)c1
InChIInChI=1S/C25H25F3N2O5/c1-33-24(32)17-5-2-4-16(12-17)22-13-21(30-35-22)19-6-3-7-20(19)23(31)29-14-15-8-10-18(11-9-15)34-25(26,27)28/h2,4-5,8-12,19-20,22H,3,6-7,13-14H2,1H3,(H,29,31)/t19-,20-,22?/m1/s1
InChIKeyDKNYUQXICNUKAL-JLMWTWJWSA-N
MW490.48 g/mol
LogP4.92
Rot. Bonds7

About methyl 3-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate

methyl 3-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate (PubChem CID 44555495) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is methyl 3-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate
PubChem CID44555495
Molecular FormulaC25H25F3N2O5
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC Namemethyl 3-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(C2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)c1
InChIInChI=1S/C25H25F3N2O5/c1-33-24(32)17-5-2-4-16(12-17)22-13-21(30-35-22)19-6-3-7-20(19)23(31)29-14-15-8-10-18(11-9-15)34-25(26,27)28/h2,4-5,8-12,19-20,22H,3,6-7,13-14H2,1H3,(H,29,31)/t19-,20-,22?/m1/s1
InChIKeyDKNYUQXICNUKAL-JLMWTWJWSA-N
XLogP4.92
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate?
The IUPAC name of methyl 3-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate (CID 44555495) is methyl 3-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate?
The canonical SMILES for methyl 3-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate is COC(=O)c1cccc(C2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)c1.
What is the InChIKey of methyl 3-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate?
The InChIKey is DKNYUQXICNUKAL-JLMWTWJWSA-N. The full InChI is InChI=1S/C25H25F3N2O5/c1-33-24(32)17-5-2-4-16(12-17)22-13-21(30-35-22)19-6-3-7-20(19)23(31)29-14-15-8-10-18(11-9-15)34-25(26,27)28/h2,4-5,8-12,19-20,22H,3,6-7,13-14H2,1H3,(H,29,31)/t19-,20-,22?/m1/s1.
What are the key properties of methyl 3-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate?
methyl 3-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate has a molecular weight of 490.48 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate is sourced from PubChem (CID 44555495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).