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

C27H31F6NO2 — CID 91569361

IUPAC2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid
SMILESCCCCC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H31F6NO2/c1-2-3-4-5-23(19-6-10-21(11-7-19)26(28,29)30)34-15-14-18(17-25(35)36)16-24(34)20-8-12-22(13-9-20)27(31,32)33/h6-13,18,23-24H,2-5,14-17H2,1H3,(H,35,36)/t18-,23+,24-/m0/s1
InChIKeyMLVDIUIMIAJNCX-GLYQVZKVSA-N
MW515.54 g/mol
LogP8.27
Rot. Bonds9

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

2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid (PubChem CID 91569361) has the molecular formula C27H31F6NO2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid
PubChem CID91569361
Molecular FormulaC27H31F6NO2
Molecular Weight515.54 g/mol
Exact Mass515.23
IUPAC Name2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid
SMILESCCCCC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H31F6NO2/c1-2-3-4-5-23(19-6-10-21(11-7-19)26(28,29)30)34-15-14-18(17-25(35)36)16-24(34)20-8-12-22(13-9-20)27(31,32)33/h6-13,18,23-24H,2-5,14-17H2,1H3,(H,35,36)/t18-,23+,24-/m0/s1
InChIKeyMLVDIUIMIAJNCX-GLYQVZKVSA-N
XLogP8.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid (CID 91569361) is 2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid is CCCCC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid?
The InChIKey is MLVDIUIMIAJNCX-GLYQVZKVSA-N. The full InChI is InChI=1S/C27H31F6NO2/c1-2-3-4-5-23(19-6-10-21(11-7-19)26(28,29)30)34-15-14-18(17-25(35)36)16-24(34)20-8-12-22(13-9-20)27(31,32)33/h6-13,18,23-24H,2-5,14-17H2,1H3,(H,35,36)/t18-,23+,24-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid?
2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid has a molecular weight of 515.54 g/mol, XLogP of 8.27, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 91569361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).