5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one

C25H27F3N2O3 — CID 58973209

IUPAC5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
SMILESCC[C@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3[nH]c(=O)ccc23)c2cc(C(C)C)cc(O)c21
InChIInChI=1S/C25H27F3N2O3/c1-4-14-12-24(33,25(26,27)28)23(17-10-15(13(2)3)11-20(31)22(14)17)30-19-7-5-6-18-16(19)8-9-21(32)29-18/h5-11,13-14,23,30-31,33H,4,12H2,1-3H3,(H,29,32)/t14-,23-,24+/m0/s1
InChIKeyZIIKXJXOWLSWAR-NGSRUVMCSA-N
MW460.50 g/mol
LogP5.70
Rot. Bonds4

About 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one

5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one (PubChem CID 58973209) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
PubChem CID58973209
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
SMILESCC[C@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3[nH]c(=O)ccc23)c2cc(C(C)C)cc(O)c21
InChIInChI=1S/C25H27F3N2O3/c1-4-14-12-24(33,25(26,27)28)23(17-10-15(13(2)3)11-20(31)22(14)17)30-19-7-5-6-18-16(19)8-9-21(32)29-18/h5-11,13-14,23,30-31,33H,4,12H2,1-3H3,(H,29,32)/t14-,23-,24+/m0/s1
InChIKeyZIIKXJXOWLSWAR-NGSRUVMCSA-N
XLogP5.70
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one?
The IUPAC name of 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one (CID 58973209) is 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one.
What is the SMILES notation for 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one?
The canonical SMILES for 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one is CC[C@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3[nH]c(=O)ccc23)c2cc(C(C)C)cc(O)c21.
What is the InChIKey of 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one?
The InChIKey is ZIIKXJXOWLSWAR-NGSRUVMCSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-4-14-12-24(33,25(26,27)28)23(17-10-15(13(2)3)11-20(31)22(14)17)30-19-7-5-6-18-16(19)8-9-21(32)29-18/h5-11,13-14,23,30-31,33H,4,12H2,1-3H3,(H,29,32)/t14-,23-,24+/m0/s1.
What are the key properties of 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one?
5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one has a molecular weight of 460.50 g/mol, XLogP of 5.70, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 58973209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).