(3S,4R)-4-ethyl-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one

C18H20F7NO2 — CID 71505640

IUPAC(3S,4R)-4-ethyl-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one
SMILESCC[C@H]1CN(OCc2ccccc2)C(=O)[C@@]1(C)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F7NO2/c1-3-13-9-26(28-10-12-7-5-4-6-8-12)14(27)15(13,2)11-16(19,17(20,21)22)18(23,24)25/h4-8,13H,3,9-11H2,1-2H3/t13-,15-/m0/s1
InChIKeyLQZNOIAENXGZJP-ZFWWWQNUSA-N
MW415.35 g/mol
LogP5.22
Rot. Bonds6

About (3S,4R)-4-ethyl-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one

(3S,4R)-4-ethyl-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one (PubChem CID 71505640) has the molecular formula C18H20F7NO2 and a molecular weight of 415.35 g/mol. Its IUPAC name is (3S,4R)-4-ethyl-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-ethyl-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one
PubChem CID71505640
Molecular FormulaC18H20F7NO2
Molecular Weight415.35 g/mol
Exact Mass415.14
IUPAC Name(3S,4R)-4-ethyl-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one
SMILESCC[C@H]1CN(OCc2ccccc2)C(=O)[C@@]1(C)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F7NO2/c1-3-13-9-26(28-10-12-7-5-4-6-8-12)14(27)15(13,2)11-16(19,17(20,21)22)18(23,24)25/h4-8,13H,3,9-11H2,1-2H3/t13-,15-/m0/s1
InChIKeyLQZNOIAENXGZJP-ZFWWWQNUSA-N
XLogP5.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.35
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-ethyl-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one?
The IUPAC name of (3S,4R)-4-ethyl-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one (CID 71505640) is (3S,4R)-4-ethyl-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-4-ethyl-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one?
The canonical SMILES for (3S,4R)-4-ethyl-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one is CC[C@H]1CN(OCc2ccccc2)C(=O)[C@@]1(C)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3S,4R)-4-ethyl-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one?
The InChIKey is LQZNOIAENXGZJP-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H20F7NO2/c1-3-13-9-26(28-10-12-7-5-4-6-8-12)14(27)15(13,2)11-16(19,17(20,21)22)18(23,24)25/h4-8,13H,3,9-11H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (3S,4R)-4-ethyl-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one?
(3S,4R)-4-ethyl-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one has a molecular weight of 415.35 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-ethyl-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one is sourced from PubChem (CID 71505640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).