(3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one

C21H21F3N4O4 — CID 172555078

IUPAC(3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)[C@@H](O)[C@@H](O)[C@H]2C(=O)N2CCNc3c(C)cccc32)n1
InChIInChI=1S/C21H21F3N4O4/c1-10-4-3-5-13-15(10)25-6-7-27(13)19(31)16-17(29)18(30)20(32)28(16)14-9-12(21(22,23)24)8-11(2)26-14/h3-5,8-9,16-18,25,29-30H,6-7H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyCJIPQMHTUADZQV-BZSNNMDCSA-N
MW450.42 g/mol
LogP1.61
Rot. Bonds2

About (3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one

(3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one (PubChem CID 172555078) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is (3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
PubChem CID172555078
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name(3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)[C@@H](O)[C@@H](O)[C@H]2C(=O)N2CCNc3c(C)cccc32)n1
InChIInChI=1S/C21H21F3N4O4/c1-10-4-3-5-13-15(10)25-6-7-27(13)19(31)16-17(29)18(30)20(32)28(16)14-9-12(21(22,23)24)8-11(2)26-14/h3-5,8-9,16-18,25,29-30H,6-7H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyCJIPQMHTUADZQV-BZSNNMDCSA-N
XLogP1.61
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of (3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one (CID 172555078) is (3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for (3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one is Cc1cc(C(F)(F)F)cc(N2C(=O)[C@@H](O)[C@@H](O)[C@H]2C(=O)N2CCNc3c(C)cccc32)n1.
What is the InChIKey of (3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is CJIPQMHTUADZQV-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-10-4-3-5-13-15(10)25-6-7-27(13)19(31)16-17(29)18(30)20(32)28(16)14-9-12(21(22,23)24)8-11(2)26-14/h3-5,8-9,16-18,25,29-30H,6-7H2,1-2H3/t16-,17-,18-/m0/s1.
What are the key properties of (3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
(3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 450.42 g/mol, XLogP of 1.61, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 172555078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).