4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid

C30H37F3N2O5 — CID 166666810

IUPAC4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid
SMILESCC(C)CC(NC(c1ccc2c(c1)oc1ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12)C(F)(F)F)C(=O)O
InChIInChI=1S/C30H37F3N2O5/c1-17(2)14-23(27(36)37)34-26(30(31,32)33)20-6-8-21-22-15-19(7-9-24(22)39-25(21)16-20)18-10-12-35(13-11-18)28(38)40-29(3,4)5/h6-9,15-18,23,26,34H,10-14H2,1-5H3,(H,36,37)
InChIKeyFQHWXVMZOAHPFQ-UHFFFAOYSA-N
MW562.63 g/mol
LogP7.39
Rot. Bonds7

About 4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid

4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid (PubChem CID 166666810) has the molecular formula C30H37F3N2O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is 4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid
PubChem CID166666810
Molecular FormulaC30H37F3N2O5
Molecular Weight562.63 g/mol
Exact Mass562.27
IUPAC Name4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid
SMILESCC(C)CC(NC(c1ccc2c(c1)oc1ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12)C(F)(F)F)C(=O)O
InChIInChI=1S/C30H37F3N2O5/c1-17(2)14-23(27(36)37)34-26(30(31,32)33)20-6-8-21-22-15-19(7-9-24(22)39-25(21)16-20)18-10-12-35(13-11-18)28(38)40-29(3,4)5/h6-9,15-18,23,26,34H,10-14H2,1-5H3,(H,36,37)
InChIKeyFQHWXVMZOAHPFQ-UHFFFAOYSA-N
XLogP7.39
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid
CID 156807068
methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate
CID 156807056
tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166677436
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(8-methoxydibenzofuran-3-yl)ethyl]amino]pentanamide
CID 163823529
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677539
(2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
CID 166677375
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 156807218
tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
CID 156507897
tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate
CID 163259819
tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)piperidine-1-carboxylate;methane
CID 145172719

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid (CID 166666810) is 4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid is CC(C)CC(NC(c1ccc2c(c1)oc1ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid?
The InChIKey is FQHWXVMZOAHPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O5/c1-17(2)14-23(27(36)37)34-26(30(31,32)33)20-6-8-21-22-15-19(7-9-24(22)39-25(21)16-20)18-10-12-35(13-11-18)28(38)40-29(3,4)5/h6-9,15-18,23,26,34H,10-14H2,1-5H3,(H,36,37).
What are the key properties of 4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid?
4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid has a molecular weight of 562.63 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid is sourced from PubChem (CID 166666810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).