5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one

C24H24F4N2O3 — CID 58973200

IUPAC5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
SMILESCCc1c(F)cc2c(c1O)[C@@H](CC)C[C@](O)(C(F)(F)F)[C@H]2Nc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C24H24F4N2O3/c1-3-12-11-23(33,24(26,27)28)22(15-10-16(25)13(4-2)21(32)20(12)15)30-18-7-5-6-17-14(18)8-9-19(31)29-17/h5-10,12,22,30,32-33H,3-4,11H2,1-2H3,(H,29,31)/t12-,22-,23+/m0/s1
InChIKeyDQVOAZULHKYDLJ-PVKVWUIVSA-N
MW464.46 g/mol
LogP5.28
Rot. Bonds4

About 5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one

5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one (PubChem CID 58973200) has the molecular formula C24H24F4N2O3 and a molecular weight of 464.46 g/mol. Its IUPAC name is 5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
PubChem CID58973200
Molecular FormulaC24H24F4N2O3
Molecular Weight464.46 g/mol
Exact Mass464.17
IUPAC Name5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
SMILESCCc1c(F)cc2c(c1O)[C@@H](CC)C[C@](O)(C(F)(F)F)[C@H]2Nc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C24H24F4N2O3/c1-3-12-11-23(33,24(26,27)28)22(15-10-16(25)13(4-2)21(32)20(12)15)30-18-7-5-6-17-14(18)8-9-19(31)29-17/h5-10,12,22,30,32-33H,3-4,11H2,1-2H3,(H,29,31)/t12-,22-,23+/m0/s1
InChIKeyDQVOAZULHKYDLJ-PVKVWUIVSA-N
XLogP5.28
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.46
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one with MolForge

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Related Compounds

5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 58973193
5-[[(2R,4R)-7-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 143538093
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
5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-7-fluoro-1H-quinolin-2-one
CID 58973278
8-ethyl-3-fluoro-5-[(8-fluoro-2-oxo-1H-quinolin-5-yl)amino]-1,6-dihydroxy-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile
CID 66969017
5-[[(1R,2S,4S)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 66969350
5-[[(1R,2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 66969076
5-[[(2R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 143538016
5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
CID 66969485
5-[[(1S,4S)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
CID 58973198
5-[[(1S,2S,4R)-7-chloro-4-ethyl-2,5-dihydroxy-6-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
CID 66969669
5-[[7-chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one
CID 87093104

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one?
The IUPAC name of 5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one (CID 58973200) is 5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one.
What is the SMILES notation for 5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one?
The canonical SMILES for 5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one is CCc1c(F)cc2c(c1O)[C@@H](CC)C[C@](O)(C(F)(F)F)[C@H]2Nc1cccc2[nH]c(=O)ccc12.
What is the InChIKey of 5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one?
The InChIKey is DQVOAZULHKYDLJ-PVKVWUIVSA-N. The full InChI is InChI=1S/C24H24F4N2O3/c1-3-12-11-23(33,24(26,27)28)22(15-10-16(25)13(4-2)21(32)20(12)15)30-18-7-5-6-17-14(18)8-9-19(31)29-17/h5-10,12,22,30,32-33H,3-4,11H2,1-2H3,(H,29,31)/t12-,22-,23+/m0/s1.
What are the key properties of 5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one?
5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one has a molecular weight of 464.46 g/mol, XLogP of 5.28, 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)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 58973200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).