3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid

C32H32F4N2O7S — CID 169173857

IUPAC3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1c(F)cccc1-c1cccc(C[C@H]2[C@@H](NS(=O)(=O)C3(F)CC3)[C@@H](F)CCN2C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C32H32F4N2O7S/c33-24-12-16-38(31(41)45-19-20-6-2-1-3-7-20)26(29(24)37-46(42,43)32(36)14-15-32)18-21-8-4-9-22(28(21)35)23-10-5-11-25(34)30(23)44-17-13-27(39)40/h1-11,24,26,29,37H,12-19H2,(H,39,40)/t24-,26-,29-/m0/s1
InChIKeyKPONLPMDQQHPEC-MIUCGUHXSA-N
MW664.67 g/mol
LogP5.52
Rot. Bonds12

About 3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid

3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid (PubChem CID 169173857) has the molecular formula C32H32F4N2O7S and a molecular weight of 664.67 g/mol. Its IUPAC name is 3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid
PubChem CID169173857
Molecular FormulaC32H32F4N2O7S
Molecular Weight664.67 g/mol
Exact Mass664.19
IUPAC Name3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1c(F)cccc1-c1cccc(C[C@H]2[C@@H](NS(=O)(=O)C3(F)CC3)[C@@H](F)CCN2C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C32H32F4N2O7S/c33-24-12-16-38(31(41)45-19-20-6-2-1-3-7-20)26(29(24)37-46(42,43)32(36)14-15-32)18-21-8-4-9-22(28(21)35)23-10-5-11-25(34)30(23)44-17-13-27(39)40/h1-11,24,26,29,37H,12-19H2,(H,39,40)/t24-,26-,29-/m0/s1
InChIKeyKPONLPMDQQHPEC-MIUCGUHXSA-N
XLogP5.52
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.67
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid with MolForge

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Related Compounds

3-[2-fluoro-6-[3-[[4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]piperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid
CID 169173937
benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617474
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate
CID 154617141
benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 169173815
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate
CID 177365937
benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 169173949
benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate
CID 154617356
benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
CID 169173887
benzyl (7aR)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
CID 176836378
(2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
CID 154617426
benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 169083896
tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate
CID 177365862

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid?
The IUPAC name of 3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid (CID 169173857) is 3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid is O=C(O)CCOc1c(F)cccc1-c1cccc(C[C@H]2[C@@H](NS(=O)(=O)C3(F)CC3)[C@@H](F)CCN2C(=O)OCc2ccccc2)c1F.
What is the InChIKey of 3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid?
The InChIKey is KPONLPMDQQHPEC-MIUCGUHXSA-N. The full InChI is InChI=1S/C32H32F4N2O7S/c33-24-12-16-38(31(41)45-19-20-6-2-1-3-7-20)26(29(24)37-46(42,43)32(36)14-15-32)18-21-8-4-9-22(28(21)35)23-10-5-11-25(34)30(23)44-17-13-27(39)40/h1-11,24,26,29,37H,12-19H2,(H,39,40)/t24-,26-,29-/m0/s1.
What are the key properties of 3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid?
3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid has a molecular weight of 664.67 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 169173857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).