[3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone

C21H16ClF3N2O2 — CID 59170126

IUPAC[3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
SMILESO=C(c1cnoc1-c1ccc(C(F)(F)F)cc1)N1CCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H16ClF3N2O2/c22-17-7-3-13(4-8-17)15-9-10-27(12-15)20(28)18-11-26-29-19(18)14-1-5-16(6-2-14)21(23,24)25/h1-8,11,15H,9-10,12H2
InChIKeyCPIBSDSCGPNBLN-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.64
Rot. Bonds3

About [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone

[3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone (PubChem CID 59170126) has the molecular formula C21H16ClF3N2O2 and a molecular weight of 420.82 g/mol. Its IUPAC name is [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
PubChem CID59170126
Molecular FormulaC21H16ClF3N2O2
Molecular Weight420.82 g/mol
Exact Mass420.09
IUPAC Name[3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
SMILESO=C(c1cnoc1-c1ccc(C(F)(F)F)cc1)N1CCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H16ClF3N2O2/c22-17-7-3-13(4-8-17)15-9-10-27(12-15)20(28)18-11-26-29-19(18)14-1-5-16(6-2-14)21(23,24)25/h1-8,11,15H,9-10,12H2
InChIKeyCPIBSDSCGPNBLN-UHFFFAOYSA-N
XLogP5.64
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone?
The IUPAC name of [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone (CID 59170126) is [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone?
The canonical SMILES for [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone is O=C(c1cnoc1-c1ccc(C(F)(F)F)cc1)N1CCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone?
The InChIKey is CPIBSDSCGPNBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2/c22-17-7-3-13(4-8-17)15-9-10-27(12-15)20(28)18-11-26-29-19(18)14-1-5-16(6-2-14)21(23,24)25/h1-8,11,15H,9-10,12H2.
What are the key properties of [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone?
[3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone has a molecular weight of 420.82 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 59170126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).