methyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate

C37H41F9N4O4 — CID 177027655

IUPACmethyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1cccc2c1CC[C@@H]2c1c(C(F)(F)F)c2cc(CCN(C)C)ccc2n(C)c1=O)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C37H41F9N4O4/c1-48(2)15-12-21-8-11-28-26(18-21)30(36(41,42)43)29(31(51)49(28)3)25-10-9-23-22(6-5-7-24(23)25)19-27(32(52)54-4)47-33(53)34(37(44,45)46)13-16-50(17-14-34)20-35(38,39)40/h5-8,11,18,25,27H,9-10,12-17,19-20H2,1-4H3,(H,47,53)/t25-,27-/m0/s1
InChIKeyQUCSSQLLPYFYHN-BDYUSTAISA-N
MW776.74 g/mol
LogP6.15
Rot. Bonds10

About methyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate

methyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate (PubChem CID 177027655) has the molecular formula C37H41F9N4O4 and a molecular weight of 776.74 g/mol. Its IUPAC name is methyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate
PubChem CID177027655
Molecular FormulaC37H41F9N4O4
Molecular Weight776.74 g/mol
Exact Mass776.30
IUPAC Namemethyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1cccc2c1CC[C@@H]2c1c(C(F)(F)F)c2cc(CCN(C)C)ccc2n(C)c1=O)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C37H41F9N4O4/c1-48(2)15-12-21-8-11-28-26(18-21)30(36(41,42)43)29(31(51)49(28)3)25-10-9-23-22(6-5-7-24(23)25)19-27(32(52)54-4)47-33(53)34(37(44,45)46)13-16-50(17-14-34)20-35(38,39)40/h5-8,11,18,25,27H,9-10,12-17,19-20H2,1-4H3,(H,47,53)/t25-,27-/m0/s1
InChIKeyQUCSSQLLPYFYHN-BDYUSTAISA-N
XLogP6.15
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.74
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate (CID 177027655) is methyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1cccc2c1CC[C@@H]2c1c(C(F)(F)F)c2cc(CCN(C)C)ccc2n(C)c1=O)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1.
What is the InChIKey of methyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate?
The InChIKey is QUCSSQLLPYFYHN-BDYUSTAISA-N. The full InChI is InChI=1S/C37H41F9N4O4/c1-48(2)15-12-21-8-11-28-26(18-21)30(36(41,42)43)29(31(51)49(28)3)25-10-9-23-22(6-5-7-24(23)25)19-27(32(52)54-4)47-33(53)34(37(44,45)46)13-16-50(17-14-34)20-35(38,39)40/h5-8,11,18,25,27H,9-10,12-17,19-20H2,1-4H3,(H,47,53)/t25-,27-/m0/s1.
What are the key properties of methyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate?
methyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate has a molecular weight of 776.74 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 177027655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).