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

C20H25F3N2O — CID 141035214

IUPAC6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESCCC[C@H]1CC[C@H](CCC)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C20H25F3N2O/c1-3-5-13-7-8-14(6-4-2)25(13)15-9-10-18-16(11-15)17(20(21,22)23)12-19(26)24-18/h9-14H,3-8H2,1-2H3,(H,24,26)/t13-,14-/m0/s1
InChIKeyXQMWLONXCMPAKL-KBPBESRZSA-N
MW366.43 g/mol
LogP5.48
Rot. Bonds5

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

6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 141035214) has the molecular formula C20H25F3N2O and a molecular weight of 366.43 g/mol. Its IUPAC name is 6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID141035214
Molecular FormulaC20H25F3N2O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESCCC[C@H]1CC[C@H](CCC)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C20H25F3N2O/c1-3-5-13-7-8-14(6-4-2)25(13)15-9-10-18-16(11-15)17(20(21,22)23)12-19(26)24-18/h9-14H,3-8H2,1-2H3,(H,24,26)/t13-,14-/m0/s1
InChIKeyXQMWLONXCMPAKL-KBPBESRZSA-N
XLogP5.48
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.43
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (CID 141035214) is 6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is CCC[C@H]1CC[C@H](CCC)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.
What is the InChIKey of 6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is XQMWLONXCMPAKL-KBPBESRZSA-N. The full InChI is InChI=1S/C20H25F3N2O/c1-3-5-13-7-8-14(6-4-2)25(13)15-9-10-18-16(11-15)17(20(21,22)23)12-19(26)24-18/h9-14H,3-8H2,1-2H3,(H,24,26)/t13-,14-/m0/s1.
What are the key properties of 6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 366.43 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 141035214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).