methyl 5-(cyclopentylcarbamoyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate

C18H16F4N2O4 — CID 67282992

IUPACmethyl 5-(cyclopentylcarbamoyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C(F)(F)F)c(F)c2)noc1C(=O)NC1CCCC1
InChIInChI=1S/C18H16F4N2O4/c1-27-17(26)13-14(9-6-7-11(12(19)8-9)18(20,21)22)24-28-15(13)16(25)23-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,23,25)
InChIKeyRZMJVCOELJCEGK-UHFFFAOYSA-N
MW400.33 g/mol
LogP3.96
Rot. Bonds4

About methyl 5-(cyclopentylcarbamoyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate

methyl 5-(cyclopentylcarbamoyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate (PubChem CID 67282992) has the molecular formula C18H16F4N2O4 and a molecular weight of 400.33 g/mol. Its IUPAC name is methyl 5-(cyclopentylcarbamoyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclopentylcarbamoyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate
PubChem CID67282992
Molecular FormulaC18H16F4N2O4
Molecular Weight400.33 g/mol
Exact Mass400.10
IUPAC Namemethyl 5-(cyclopentylcarbamoyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C(F)(F)F)c(F)c2)noc1C(=O)NC1CCCC1
InChIInChI=1S/C18H16F4N2O4/c1-27-17(26)13-14(9-6-7-11(12(19)8-9)18(20,21)22)24-28-15(13)16(25)23-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,23,25)
InChIKeyRZMJVCOELJCEGK-UHFFFAOYSA-N
XLogP3.96
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide
CID 56683582
methyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 66732503
5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide
CID 75236386
N-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-(1-hydroxyethyl)-1,2-oxazole-4-carboxamide
CID 162793287
N-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide
CID 87153085
N-[4-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 139574214
N-cyclopentyl-4-methyl-3-(trifluoromethyl)benzamide;ethane
CID 143518769
N-cyclooctyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489709
methyl 3-(3-chlorophenyl)-5-(cyclopropylamino)-1,2-oxazole-4-carboxylate
CID 53008889
3-(4-chlorophenyl)-N-cyclopentyl-5-(1-hydroxyethyl)-1,2-oxazole-4-carboxamide
CID 162800200
3-(4-chlorophenyl)-N-cyclohexyl-5-(1-hydroxyethyl)-1,2-oxazole-4-carboxamide
CID 163091019
N-cyclohexyl-2,6-bis(trifluoromethyl)benzamide
CID 164895040

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclopentylcarbamoyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(cyclopentylcarbamoyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate (CID 67282992) is methyl 5-(cyclopentylcarbamoyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(cyclopentylcarbamoyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(cyclopentylcarbamoyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2ccc(C(F)(F)F)c(F)c2)noc1C(=O)NC1CCCC1.
What is the InChIKey of methyl 5-(cyclopentylcarbamoyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate?
The InChIKey is RZMJVCOELJCEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O4/c1-27-17(26)13-14(9-6-7-11(12(19)8-9)18(20,21)22)24-28-15(13)16(25)23-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,23,25).
What are the key properties of methyl 5-(cyclopentylcarbamoyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate?
methyl 5-(cyclopentylcarbamoyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate has a molecular weight of 400.33 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclopentylcarbamoyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 67282992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).