3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid

C20H23F7N2O3 — CID 72543796

IUPAC3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid
SMILESC[C@H]([C@H](C(=O)Nc1cc(CCC(=O)O)ccc1F)N1CCC(C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C20H23F7N2O3/c1-11(19(22,23)24)17(29-8-6-13(7-9-29)20(25,26)27)18(32)28-15-10-12(2-4-14(15)21)3-5-16(30)31/h2,4,10-11,13,17H,3,5-9H2,1H3,(H,28,32)(H,30,31)/t11-,17-/m1/s1
InChIKeyNWGAOVJESCVSEH-PIGZYNQJSA-N
MW472.40 g/mol
LogP4.62
Rot. Bonds7

About 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid

3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid (PubChem CID 72543796) has the molecular formula C20H23F7N2O3 and a molecular weight of 472.40 g/mol. Its IUPAC name is 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid
PubChem CID72543796
Molecular FormulaC20H23F7N2O3
Molecular Weight472.40 g/mol
Exact Mass472.16
IUPAC Name3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid
SMILESC[C@H]([C@H](C(=O)Nc1cc(CCC(=O)O)ccc1F)N1CCC(C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C20H23F7N2O3/c1-11(19(22,23)24)17(29-8-6-13(7-9-29)20(25,26)27)18(32)28-15-10-12(2-4-14(15)21)3-5-16(30)31/h2,4,10-11,13,17H,3,5-9H2,1H3,(H,28,32)(H,30,31)/t11-,17-/m1/s1
InChIKeyNWGAOVJESCVSEH-PIGZYNQJSA-N
XLogP4.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid (CID 72543796) is 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid is C[C@H]([C@H](C(=O)Nc1cc(CCC(=O)O)ccc1F)N1CCC(C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid?
The InChIKey is NWGAOVJESCVSEH-PIGZYNQJSA-N. The full InChI is InChI=1S/C20H23F7N2O3/c1-11(19(22,23)24)17(29-8-6-13(7-9-29)20(25,26)27)18(32)28-15-10-12(2-4-14(15)21)3-5-16(30)31/h2,4,10-11,13,17H,3,5-9H2,1H3,(H,28,32)(H,30,31)/t11-,17-/m1/s1.
What are the key properties of 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid?
3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid has a molecular weight of 472.40 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 72543796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).