N,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine

C27H25F3N4O2 — CID 59643596

IUPACN,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine
SMILESCN(C)C1CCN(c2ccc(-c3nnc(-c4ccc(Oc5ccccc5)c(C(F)(F)F)c4)o3)cc2)C1
InChIInChI=1S/C27H25F3N4O2/c1-33(2)21-14-15-34(17-21)20-11-8-18(9-12-20)25-31-32-26(36-25)19-10-13-24(23(16-19)27(28,29)30)35-22-6-4-3-5-7-22/h3-13,16,21H,14-15,17H2,1-2H3
InChIKeyGKXLOCHTMUGNLT-UHFFFAOYSA-N
MW494.52 g/mol
LogP6.36
Rot. Bonds6

About N,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine

N,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine (PubChem CID 59643596) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine
PubChem CID59643596
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC NameN,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine
SMILESCN(C)C1CCN(c2ccc(-c3nnc(-c4ccc(Oc5ccccc5)c(C(F)(F)F)c4)o3)cc2)C1
InChIInChI=1S/C27H25F3N4O2/c1-33(2)21-14-15-34(17-21)20-11-8-18(9-12-20)25-31-32-26(36-25)19-10-13-24(23(16-19)27(28,29)30)35-22-6-4-3-5-7-22/h3-13,16,21H,14-15,17H2,1-2H3
InChIKeyGKXLOCHTMUGNLT-UHFFFAOYSA-N
XLogP6.36
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine?
The IUPAC name of N,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine (CID 59643596) is N,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine.
What is the SMILES notation for N,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine?
The canonical SMILES for N,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine is CN(C)C1CCN(c2ccc(-c3nnc(-c4ccc(Oc5ccccc5)c(C(F)(F)F)c4)o3)cc2)C1.
What is the InChIKey of N,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine?
The InChIKey is GKXLOCHTMUGNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-33(2)21-14-15-34(17-21)20-11-8-18(9-12-20)25-31-32-26(36-25)19-10-13-24(23(16-19)27(28,29)30)35-22-6-4-3-5-7-22/h3-13,16,21H,14-15,17H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine?
N,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine has a molecular weight of 494.52 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 59643596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).