(2S,3R)-3-[3-[(3R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid

C27H29F6NO3 — CID 118301903

IUPAC(2S,3R)-3-[3-[(3R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(O[C@@H]2CCCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C27H29F6NO3/c1-16(25(35)36)24(17-7-8-17)18-4-2-5-21(13-18)37-22-6-3-11-34(15-22)14-19-12-20(26(28,29)30)9-10-23(19)27(31,32)33/h2,4-5,9-10,12-13,16-17,22,24H,3,6-8,11,14-15H2,1H3,(H,35,36)/t16-,22+,24-/m0/s1
InChIKeyOGVDXOGTOYIYLA-IGUJJWBZSA-N
MW529.52 g/mol
LogP6.98
Rot. Bonds8

About (2S,3R)-3-[3-[(3R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[3-[(3R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 118301903) has the molecular formula C27H29F6NO3 and a molecular weight of 529.52 g/mol. Its IUPAC name is (2S,3R)-3-[3-[(3R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[3-[(3R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID118301903
Molecular FormulaC27H29F6NO3
Molecular Weight529.52 g/mol
Exact Mass529.21
IUPAC Name(2S,3R)-3-[3-[(3R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(O[C@@H]2CCCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C27H29F6NO3/c1-16(25(35)36)24(17-7-8-17)18-4-2-5-21(13-18)37-22-6-3-11-34(15-22)14-19-12-20(26(28,29)30)9-10-23(19)27(31,32)33/h2,4-5,9-10,12-13,16-17,22,24H,3,6-8,11,14-15H2,1H3,(H,35,36)/t16-,22+,24-/m0/s1
InChIKeyOGVDXOGTOYIYLA-IGUJJWBZSA-N
XLogP6.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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 (2S,3R)-3-[3-[(3R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[3-[(3R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid (CID 118301903) is (2S,3R)-3-[3-[(3R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[3-[(3R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[3-[(3R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1cccc(O[C@@H]2CCCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1.
What is the InChIKey of (2S,3R)-3-[3-[(3R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is OGVDXOGTOYIYLA-IGUJJWBZSA-N. The full InChI is InChI=1S/C27H29F6NO3/c1-16(25(35)36)24(17-7-8-17)18-4-2-5-21(13-18)37-22-6-3-11-34(15-22)14-19-12-20(26(28,29)30)9-10-23(19)27(31,32)33/h2,4-5,9-10,12-13,16-17,22,24H,3,6-8,11,14-15H2,1H3,(H,35,36)/t16-,22+,24-/m0/s1.
What are the key properties of (2S,3R)-3-[3-[(3R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[3-[(3R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 529.52 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[3-[(3R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 118301903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).