(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid

C38H41F9N4O4 — CID 177027596

IUPAC(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid
SMILESCn1c(=O)c([C@H]2CCc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC(F)F)CC4)C(=O)O)cccc32)c(C(F)(F)F)c2cc(CN3CCC(F)CC3)ccc21
InChIInChI=1S/C38H41F9N4O4/c1-49-29-8-5-21(19-50-13-9-23(39)10-14-50)17-27(29)32(37(42,43)44)31(33(49)52)26-7-6-24-22(3-2-4-25(24)26)18-28(34(53)54)48-35(55)36(38(45,46)47)11-15-51(16-12-36)20-30(40)41/h2-5,8,17,23,26,28,30H,6-7,9-16,18-20H2,1H3,(H,48,55)(H,53,54)/t26-,28-/m0/s1
InChIKeyVNDBNPAJXDBLGA-XCZPVHLTSA-N
MW788.75 g/mol
LogP6.59
Rot. Bonds10

About (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid

(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid (PubChem CID 177027596) has the molecular formula C38H41F9N4O4 and a molecular weight of 788.75 g/mol. Its IUPAC name is (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid
PubChem CID177027596
Molecular FormulaC38H41F9N4O4
Molecular Weight788.75 g/mol
Exact Mass788.30
IUPAC Name(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid
SMILESCn1c(=O)c([C@H]2CCc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC(F)F)CC4)C(=O)O)cccc32)c(C(F)(F)F)c2cc(CN3CCC(F)CC3)ccc21
InChIInChI=1S/C38H41F9N4O4/c1-49-29-8-5-21(19-50-13-9-23(39)10-14-50)17-27(29)32(37(42,43)44)31(33(49)52)26-7-6-24-22(3-2-4-25(24)26)18-28(34(53)54)48-35(55)36(38(45,46)47)11-15-51(16-12-36)20-30(40)41/h2-5,8,17,23,26,28,30H,6-7,9-16,18-20H2,1H3,(H,48,55)(H,53,54)/t26-,28-/m0/s1
InChIKeyVNDBNPAJXDBLGA-XCZPVHLTSA-N
XLogP6.59
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.75
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The IUPAC name of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid (CID 177027596) is (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid is Cn1c(=O)c([C@H]2CCc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC(F)F)CC4)C(=O)O)cccc32)c(C(F)(F)F)c2cc(CN3CCC(F)CC3)ccc21.
What is the InChIKey of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The InChIKey is VNDBNPAJXDBLGA-XCZPVHLTSA-N. The full InChI is InChI=1S/C38H41F9N4O4/c1-49-29-8-5-21(19-50-13-9-23(39)10-14-50)17-27(29)32(37(42,43)44)31(33(49)52)26-7-6-24-22(3-2-4-25(24)26)18-28(34(53)54)48-35(55)36(38(45,46)47)11-15-51(16-12-36)20-30(40)41/h2-5,8,17,23,26,28,30H,6-7,9-16,18-20H2,1H3,(H,48,55)(H,53,54)/t26-,28-/m0/s1.
What are the key properties of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid?
(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid has a molecular weight of 788.75 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[(1S)-1-[6-[(4-fluoropiperidin-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid is sourced from PubChem (CID 177027596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).