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

C29H27F12N3O4 — CID 177027575

IUPAC(2S)-3-[1-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCn1c(C(F)(F)F)cc(C(F)(F)F)c(C2CCc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC(F)(F)F)CC4)C(=O)O)cccc32)c1=O
InChIInChI=1S/C29H27F12N3O4/c1-43-20(28(36,37)38)12-18(27(33,34)35)21(22(43)45)17-6-5-15-14(3-2-4-16(15)17)11-19(23(46)47)42-24(48)25(29(39,40)41)7-9-44(10-8-25)13-26(30,31)32/h2-4,12,17,19H,5-11,13H2,1H3,(H,42,48)(H,46,47)/t17?,19-/m0/s1
InChIKeyASTSLNRSGBVFJF-NNBQYGFHSA-N
MW709.53 g/mol
LogP5.82
Rot. Bonds7

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

(2S)-3-[1-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 177027575) has the molecular formula C29H27F12N3O4 and a molecular weight of 709.53 g/mol. Its IUPAC name is (2S)-3-[1-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[1-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
PubChem CID177027575
Molecular FormulaC29H27F12N3O4
Molecular Weight709.53 g/mol
Exact Mass709.18
IUPAC Name(2S)-3-[1-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCn1c(C(F)(F)F)cc(C(F)(F)F)c(C2CCc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC(F)(F)F)CC4)C(=O)O)cccc32)c1=O
InChIInChI=1S/C29H27F12N3O4/c1-43-20(28(36,37)38)12-18(27(33,34)35)21(22(43)45)17-6-5-15-14(3-2-4-16(15)17)11-19(23(46)47)42-24(48)25(29(39,40)41)7-9-44(10-8-25)13-26(30,31)32/h2-4,12,17,19H,5-11,13H2,1H3,(H,42,48)(H,46,47)/t17?,19-/m0/s1
InChIKeyASTSLNRSGBVFJF-NNBQYGFHSA-N
XLogP5.82
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.53
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[1-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 177027575) is (2S)-3-[1-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[1-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[1-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is Cn1c(C(F)(F)F)cc(C(F)(F)F)c(C2CCc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC(F)(F)F)CC4)C(=O)O)cccc32)c1=O.
What is the InChIKey of (2S)-3-[1-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is ASTSLNRSGBVFJF-NNBQYGFHSA-N. The full InChI is InChI=1S/C29H27F12N3O4/c1-43-20(28(36,37)38)12-18(27(33,34)35)21(22(43)45)17-6-5-15-14(3-2-4-16(15)17)11-19(23(46)47)42-24(48)25(29(39,40)41)7-9-44(10-8-25)13-26(30,31)32/h2-4,12,17,19H,5-11,13H2,1H3,(H,42,48)(H,46,47)/t17?,19-/m0/s1.
What are the key properties of (2S)-3-[1-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
(2S)-3-[1-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 709.53 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 177027575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).