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

C22H29F3N2O — CID 20587842

IUPAC6-[(2R,5S)-2,5-dibutylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESCCCC[C@@H]1CC[C@H](CCCC)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C22H29F3N2O/c1-3-5-7-15-9-10-16(8-6-4-2)27(15)17-11-12-20-18(13-17)19(22(23,24)25)14-21(28)26-20/h11-16H,3-10H2,1-2H3,(H,26,28)/t15-,16+
InChIKeyZBUNHVPCAFJXLS-IYBDPMFKSA-N
MW394.48 g/mol
LogP6.26
Rot. Bonds7

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

6-[(2R,5S)-2,5-dibutylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 20587842) has the molecular formula C22H29F3N2O and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-[(2R,5S)-2,5-dibutylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(2R,5S)-2,5-dibutylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID20587842
Molecular FormulaC22H29F3N2O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name6-[(2R,5S)-2,5-dibutylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESCCCC[C@@H]1CC[C@H](CCCC)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C22H29F3N2O/c1-3-5-7-15-9-10-16(8-6-4-2)27(15)17-11-12-20-18(13-17)19(22(23,24)25)14-21(28)26-20/h11-16H,3-10H2,1-2H3,(H,26,28)/t15-,16+
InChIKeyZBUNHVPCAFJXLS-IYBDPMFKSA-N
XLogP6.26
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,5S)-2,5-dibutylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-[(2R,5S)-2,5-dibutylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (CID 20587842) is 6-[(2R,5S)-2,5-dibutylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-[(2R,5S)-2,5-dibutylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-[(2R,5S)-2,5-dibutylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is CCCC[C@@H]1CC[C@H](CCCC)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.
What is the InChIKey of 6-[(2R,5S)-2,5-dibutylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is ZBUNHVPCAFJXLS-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H29F3N2O/c1-3-5-7-15-9-10-16(8-6-4-2)27(15)17-11-12-20-18(13-17)19(22(23,24)25)14-21(28)26-20/h11-16H,3-10H2,1-2H3,(H,26,28)/t15-,16+.
What are the key properties of 6-[(2R,5S)-2,5-dibutylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
6-[(2R,5S)-2,5-dibutylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 394.48 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,5S)-2,5-dibutylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 20587842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).