2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C21H30F3NO3 — CID 59201214

IUPAC2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC[C@H](CO)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H30F3NO3/c1-14(2)3-8-18(13-26)25-10-9-15(12-20(27)28)11-19(25)16-4-6-17(7-5-16)21(22,23)24/h4-7,14-15,18-19,26H,3,8-13H2,1-2H3,(H,27,28)/t15-,18-,19+/m1/s1
InChIKeyQYIISUGTFIFCRU-LZQZEXGQSA-N
MW401.47 g/mol
LogP4.73
Rot. Bonds8

About 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 59201214) has the molecular formula C21H30F3NO3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID59201214
Molecular FormulaC21H30F3NO3
Molecular Weight401.47 g/mol
Exact Mass401.22
IUPAC Name2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC[C@H](CO)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H30F3NO3/c1-14(2)3-8-18(13-26)25-10-9-15(12-20(27)28)11-19(25)16-4-6-17(7-5-16)21(22,23)24/h4-7,14-15,18-19,26H,3,8-13H2,1-2H3,(H,27,28)/t15-,18-,19+/m1/s1
InChIKeyQYIISUGTFIFCRU-LZQZEXGQSA-N
XLogP4.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 59201214) is 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)CC[C@H](CO)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is QYIISUGTFIFCRU-LZQZEXGQSA-N. The full InChI is InChI=1S/C21H30F3NO3/c1-14(2)3-8-18(13-26)25-10-9-15(12-20(27)28)11-19(25)16-4-6-17(7-5-16)21(22,23)24/h4-7,14-15,18-19,26H,3,8-13H2,1-2H3,(H,27,28)/t15-,18-,19+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 401.47 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 59201214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).