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

C16H17F3N2O2 — CID 23631256

IUPAC6-[(2R,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESC[C@@H]1CC[C@H](CO)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C16H17F3N2O2/c1-9-2-3-11(8-22)21(9)10-4-5-14-12(6-10)13(16(17,18)19)7-15(23)20-14/h4-7,9,11,22H,2-3,8H2,1H3,(H,20,23)/t9-,11-/m1/s1
InChIKeyRJQYEUKBEQAJBR-MWLCHTKSSA-N
MW326.32 g/mol
LogP2.90
Rot. Bonds2

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

6-[(2R,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 23631256) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 6-[(2R,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(2R,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID23631256
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name6-[(2R,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESC[C@@H]1CC[C@H](CO)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C16H17F3N2O2/c1-9-2-3-11(8-22)21(9)10-4-5-14-12(6-10)13(16(17,18)19)7-15(23)20-14/h4-7,9,11,22H,2-3,8H2,1H3,(H,20,23)/t9-,11-/m1/s1
InChIKeyRJQYEUKBEQAJBR-MWLCHTKSSA-N
XLogP2.90
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-[(2R,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (CID 23631256) is 6-[(2R,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-[(2R,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-[(2R,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is C[C@@H]1CC[C@H](CO)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.
What is the InChIKey of 6-[(2R,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is RJQYEUKBEQAJBR-MWLCHTKSSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-9-2-3-11(8-22)21(9)10-4-5-14-12(6-10)13(16(17,18)19)7-15(23)20-14/h4-7,9,11,22H,2-3,8H2,1H3,(H,20,23)/t9-,11-/m1/s1.
What are the key properties of 6-[(2R,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
6-[(2R,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 326.32 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 23631256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).