6-[(2R,5R)-2,5-diethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one

C18H21F3N2O — CID 20587863

IUPAC6-[(2R,5R)-2,5-diethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESCC[C@@H]1CC[C@@H](CC)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C18H21F3N2O/c1-3-11-5-6-12(4-2)23(11)13-7-8-16-14(9-13)15(18(19,20)21)10-17(24)22-16/h7-12H,3-6H2,1-2H3,(H,22,24)/t11-,12-/m1/s1
InChIKeyHZYQWZMQISOBDJ-VXGBXAGGSA-N
MW338.37 g/mol
LogP4.70
Rot. Bonds3

About 6-[(2R,5R)-2,5-diethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one

6-[(2R,5R)-2,5-diethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 20587863) has the molecular formula C18H21F3N2O and a molecular weight of 338.37 g/mol. Its IUPAC name is 6-[(2R,5R)-2,5-diethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(2R,5R)-2,5-diethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID20587863
Molecular FormulaC18H21F3N2O
Molecular Weight338.37 g/mol
Exact Mass338.16
IUPAC Name6-[(2R,5R)-2,5-diethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESCC[C@@H]1CC[C@@H](CC)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C18H21F3N2O/c1-3-11-5-6-12(4-2)23(11)13-7-8-16-14(9-13)15(18(19,20)21)10-17(24)22-16/h7-12H,3-6H2,1-2H3,(H,22,24)/t11-,12-/m1/s1
InChIKeyHZYQWZMQISOBDJ-VXGBXAGGSA-N
XLogP4.70
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,5R)-2,5-diethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-[(2R,5R)-2,5-diethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (CID 20587863) is 6-[(2R,5R)-2,5-diethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-[(2R,5R)-2,5-diethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-[(2R,5R)-2,5-diethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is CC[C@@H]1CC[C@@H](CC)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.
What is the InChIKey of 6-[(2R,5R)-2,5-diethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is HZYQWZMQISOBDJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H21F3N2O/c1-3-11-5-6-12(4-2)23(11)13-7-8-16-14(9-13)15(18(19,20)21)10-17(24)22-16/h7-12H,3-6H2,1-2H3,(H,22,24)/t11-,12-/m1/s1.
What are the key properties of 6-[(2R,5R)-2,5-diethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
6-[(2R,5R)-2,5-diethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 338.37 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,5R)-2,5-diethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 20587863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).