1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one

C20H22F6N2O3 — CID 42881971

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one
SMILESCC1CN(C(=O)C2CC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC(C)O1
InChIInChI=1S/C20H22F6N2O3/c1-11-7-28(8-12(2)31-11)18(30)14-5-17(29)27(10-14)9-13-3-15(19(21,22)23)6-16(4-13)20(24,25)26/h3-4,6,11-12,14H,5,7-10H2,1-2H3
InChIKeyKLSNCMUKWWOGSW-UHFFFAOYSA-N
MW452.40 g/mol
LogP3.71
Rot. Bonds3

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one (PubChem CID 42881971) has the molecular formula C20H22F6N2O3 and a molecular weight of 452.40 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one
PubChem CID42881971
Molecular FormulaC20H22F6N2O3
Molecular Weight452.40 g/mol
Exact Mass452.15
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one
SMILESCC1CN(C(=O)C2CC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC(C)O1
InChIInChI=1S/C20H22F6N2O3/c1-11-7-28(8-12(2)31-11)18(30)14-5-17(29)27(10-14)9-13-3-15(19(21,22)23)6-16(4-13)20(24,25)26/h3-4,6,11-12,14H,5,7-10H2,1-2H3
InChIKeyKLSNCMUKWWOGSW-UHFFFAOYSA-N
XLogP3.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one (CID 42881971) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one is CC1CN(C(=O)C2CC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC(C)O1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one?
The InChIKey is KLSNCMUKWWOGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N2O3/c1-11-7-28(8-12(2)31-11)18(30)14-5-17(29)27(10-14)9-13-3-15(19(21,22)23)6-16(4-13)20(24,25)26/h3-4,6,11-12,14H,5,7-10H2,1-2H3.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one has a molecular weight of 452.40 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 42881971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).