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

C16H17F3N2O — CID 20587845

IUPAC6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESC[C@@H]1CC[C@H](C)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C16H17F3N2O/c1-9-3-4-10(2)21(9)11-5-6-14-12(7-11)13(16(17,18)19)8-15(22)20-14/h5-10H,3-4H2,1-2H3,(H,20,22)/t9-,10+
InChIKeyYSOHSFXHNXOZIE-AOOOYVTPSA-N
MW310.32 g/mol
LogP3.92
Rot. Bonds1

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

6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 20587845) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is 6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID20587845
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESC[C@@H]1CC[C@H](C)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C16H17F3N2O/c1-9-3-4-10(2)21(9)11-5-6-14-12(7-11)13(16(17,18)19)8-15(22)20-14/h5-10H,3-4H2,1-2H3,(H,20,22)/t9-,10+
InChIKeyYSOHSFXHNXOZIE-AOOOYVTPSA-N
XLogP3.92
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (CID 20587845) is 6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is C[C@@H]1CC[C@H](C)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.
What is the InChIKey of 6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is YSOHSFXHNXOZIE-AOOOYVTPSA-N. The full InChI is InChI=1S/C16H17F3N2O/c1-9-3-4-10(2)21(9)11-5-6-14-12(7-11)13(16(17,18)19)8-15(22)20-14/h5-10H,3-4H2,1-2H3,(H,20,22)/t9-,10+.
What are the key properties of 6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 310.32 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 20587845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).