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

C27H27F6NO2 — CID 71458821

IUPAC2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)C#C[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/C27H27F6NO2/c1-17(2)3-12-23(19-4-8-21(9-5-19)26(28,29)30)34-14-13-18(16-25(35)36)15-24(34)20-6-10-22(11-7-20)27(31,32)33/h4-11,17-18,23-24H,13-16H2,1-2H3,(H,35,36)/t18-,23-,24+/m0/s1
InChIKeyCHHAXRWEAAKHHW-GKVQRAMASA-N
MW511.51 g/mol
LogP7.35
Rot. Bonds5

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

2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 71458821) has the molecular formula C27H27F6NO2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID71458821
Molecular FormulaC27H27F6NO2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Name2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)C#C[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/C27H27F6NO2/c1-17(2)3-12-23(19-4-8-21(9-5-19)26(28,29)30)34-14-13-18(16-25(35)36)15-24(34)20-6-10-22(11-7-20)27(31,32)33/h4-11,17-18,23-24H,13-16H2,1-2H3,(H,35,36)/t18-,23-,24+/m0/s1
InChIKeyCHHAXRWEAAKHHW-GKVQRAMASA-N
XLogP7.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 71458821) is 2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)C#C[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-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is CHHAXRWEAAKHHW-GKVQRAMASA-N. The full InChI is InChI=1S/C27H27F6NO2/c1-17(2)3-12-23(19-4-8-21(9-5-19)26(28,29)30)34-14-13-18(16-25(35)36)15-24(34)20-6-10-22(11-7-20)27(31,32)33/h4-11,17-18,23-24H,13-16H2,1-2H3,(H,35,36)/t18-,23-,24+/m0/s1.
What are the key properties of 2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 511.51 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 71458821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).