2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid

C27H40F3NO3 — CID 67428298

IUPAC2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
SMILESCC(C)CC[C@H](CC1CCOCC1)N1CC[C@@H](C(C)C(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H40F3NO3/c1-18(2)4-9-24(16-20-11-14-34-15-12-20)31-13-10-22(19(3)26(32)33)17-25(31)21-5-7-23(8-6-21)27(28,29)30/h5-8,18-20,22,24-25H,4,9-17H2,1-3H3,(H,32,33)/t19?,22-,24-,25+/m1/s1
InChIKeyCVWLQCKPTIZUCG-NJUDJCEHSA-N
MW483.62 g/mol
LogP6.80
Rot. Bonds9

About 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid

2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid (PubChem CID 67428298) has the molecular formula C27H40F3NO3 and a molecular weight of 483.62 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
PubChem CID67428298
Molecular FormulaC27H40F3NO3
Molecular Weight483.62 g/mol
Exact Mass483.30
IUPAC Name2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
SMILESCC(C)CC[C@H](CC1CCOCC1)N1CC[C@@H](C(C)C(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H40F3NO3/c1-18(2)4-9-24(16-20-11-14-34-15-12-20)31-13-10-22(19(3)26(32)33)17-25(31)21-5-7-23(8-6-21)27(28,29)30/h5-8,18-20,22,24-25H,4,9-17H2,1-3H3,(H,32,33)/t19?,22-,24-,25+/m1/s1
InChIKeyCVWLQCKPTIZUCG-NJUDJCEHSA-N
XLogP6.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid (CID 67428298) is 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid is CC(C)CC[C@H](CC1CCOCC1)N1CC[C@@H](C(C)C(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid?
The InChIKey is CVWLQCKPTIZUCG-NJUDJCEHSA-N. The full InChI is InChI=1S/C27H40F3NO3/c1-18(2)4-9-24(16-20-11-14-34-15-12-20)31-13-10-22(19(3)26(32)33)17-25(31)21-5-7-23(8-6-21)27(28,29)30/h5-8,18-20,22,24-25H,4,9-17H2,1-3H3,(H,32,33)/t19?,22-,24-,25+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid?
2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid has a molecular weight of 483.62 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 67428298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).