3-[[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one

C19H18ClF3N2O2 — CID 11383975

IUPAC3-[[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one
SMILESO=C1NCCC1NCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C19H18ClF3N2O2/c20-16-9-15(6-3-13(16)10-25-17-7-8-24-18(17)26)27-11-12-1-4-14(5-2-12)19(21,22)23/h1-6,9,17,25H,7-8,10-11H2,(H,24,26)
InChIKeyBXRMIJNBBXXBSX-UHFFFAOYSA-N
MW398.81 g/mol
LogP3.92
Rot. Bonds6

About 3-[[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one

3-[[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one (PubChem CID 11383975) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is 3-[[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one
PubChem CID11383975
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC Name3-[[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one
SMILESO=C1NCCC1NCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C19H18ClF3N2O2/c20-16-9-15(6-3-13(16)10-25-17-7-8-24-18(17)26)27-11-12-1-4-14(5-2-12)19(21,22)23/h1-6,9,17,25H,7-8,10-11H2,(H,24,26)
InChIKeyBXRMIJNBBXXBSX-UHFFFAOYSA-N
XLogP3.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one?
The IUPAC name of 3-[[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one (CID 11383975) is 3-[[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one.
What is the SMILES notation for 3-[[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one?
The canonical SMILES for 3-[[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one is O=C1NCCC1NCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1Cl.
What is the InChIKey of 3-[[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one?
The InChIKey is BXRMIJNBBXXBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c20-16-9-15(6-3-13(16)10-25-17-7-8-24-18(17)26)27-11-12-1-4-14(5-2-12)19(21,22)23/h1-6,9,17,25H,7-8,10-11H2,(H,24,26).
What are the key properties of 3-[[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one?
3-[[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one has a molecular weight of 398.81 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one is sourced from PubChem (CID 11383975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).