(3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one

C26H27F3N2O4 — CID 70056442

IUPAC(3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one
SMILESCC(=O)CCN[C@@H]1c2c(c3ccccc3n(Cc3ccc(C(F)(F)F)cc3)c2=O)OC(C)(C)[C@H]1O
InChIInChI=1S/C26H27F3N2O4/c1-15(32)12-13-30-21-20-22(35-25(2,3)23(21)33)18-6-4-5-7-19(18)31(24(20)34)14-16-8-10-17(11-9-16)26(27,28)29/h4-11,21,23,30,33H,12-14H2,1-3H3/t21-,23+/m1/s1
InChIKeyKPSUOBHBBHNMFG-GGAORHGYSA-N
MW488.51 g/mol
LogP4.21
Rot. Bonds6

About (3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one

(3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one (PubChem CID 70056442) has the molecular formula C26H27F3N2O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one
PubChem CID70056442
Molecular FormulaC26H27F3N2O4
Molecular Weight488.51 g/mol
Exact Mass488.19
IUPAC Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one
SMILESCC(=O)CCN[C@@H]1c2c(c3ccccc3n(Cc3ccc(C(F)(F)F)cc3)c2=O)OC(C)(C)[C@H]1O
InChIInChI=1S/C26H27F3N2O4/c1-15(32)12-13-30-21-20-22(35-25(2,3)23(21)33)18-6-4-5-7-19(18)31(24(20)34)14-16-8-10-17(11-9-16)26(27,28)29/h4-11,21,23,30,33H,12-14H2,1-3H3/t21-,23+/m1/s1
InChIKeyKPSUOBHBBHNMFG-GGAORHGYSA-N
XLogP4.21
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one (CID 70056442) is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one is CC(=O)CCN[C@@H]1c2c(c3ccccc3n(Cc3ccc(C(F)(F)F)cc3)c2=O)OC(C)(C)[C@H]1O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one?
The InChIKey is KPSUOBHBBHNMFG-GGAORHGYSA-N. The full InChI is InChI=1S/C26H27F3N2O4/c1-15(32)12-13-30-21-20-22(35-25(2,3)23(21)33)18-6-4-5-7-19(18)31(24(20)34)14-16-8-10-17(11-9-16)26(27,28)29/h4-11,21,23,30,33H,12-14H2,1-3H3/t21-,23+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one?
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one has a molecular weight of 488.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobutylamino)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrano[3,2-c]quinolin-5-one is sourced from PubChem (CID 70056442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).