(3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C27H29F6NO3 — CID 118301887

IUPAC(3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)C[C@H](c1cccc(OCC2CCCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C27H29F6NO3/c28-26(29,30)21-8-9-24(27(31,32)33)20(11-21)15-34-10-2-3-17(14-34)16-37-22-5-1-4-19(12-22)23(13-25(35)36)18-6-7-18/h1,4-5,8-9,11-12,17-18,23H,2-3,6-7,10,13-16H2,(H,35,36)/t17?,23-/m0/s1
InChIKeyWKJAJZXUDXZQFA-VXLWULRPSA-N
MW529.52 g/mol
LogP6.98
Rot. Bonds9

About (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

(3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 118301887) has the molecular formula C27H29F6NO3 and a molecular weight of 529.52 g/mol. Its IUPAC name is (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID118301887
Molecular FormulaC27H29F6NO3
Molecular Weight529.52 g/mol
Exact Mass529.21
IUPAC Name(3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)C[C@H](c1cccc(OCC2CCCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C27H29F6NO3/c28-26(29,30)21-8-9-24(27(31,32)33)20(11-21)15-34-10-2-3-17(14-34)16-37-22-5-1-4-19(12-22)23(13-25(35)36)18-6-7-18/h1,4-5,8-9,11-12,17-18,23H,2-3,6-7,10,13-16H2,(H,35,36)/t17?,23-/m0/s1
InChIKeyWKJAJZXUDXZQFA-VXLWULRPSA-N
XLogP6.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 118301887) is (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is O=C(O)C[C@H](c1cccc(OCC2CCCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1.
What is the InChIKey of (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is WKJAJZXUDXZQFA-VXLWULRPSA-N. The full InChI is InChI=1S/C27H29F6NO3/c28-26(29,30)21-8-9-24(27(31,32)33)20(11-21)15-34-10-2-3-17(14-34)16-37-22-5-1-4-19(12-22)23(13-25(35)36)18-6-7-18/h1,4-5,8-9,11-12,17-18,23H,2-3,6-7,10,13-16H2,(H,35,36)/t17?,23-/m0/s1.
What are the key properties of (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
(3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 529.52 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 118301887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).