2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C26H24F6N2O2 — CID 16747646

IUPAC2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESC=C(C)C#C[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H24F6N2O2/c1-16(2)3-9-21(19-6-10-23(33-15-19)26(30,31)32)34-12-11-17(14-24(35)36)13-22(34)18-4-7-20(8-5-18)25(27,28)29/h4-8,10,15,17,21-22H,1,11-14H2,2H3,(H,35,36)/t17-,21-,22+/m1/s1
InChIKeyYADOVLCHIJDWPP-YHYVQYDKSA-N
MW510.48 g/mol
LogP6.67
Rot. Bonds5

About 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 16747646) has the molecular formula C26H24F6N2O2 and a molecular weight of 510.48 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID16747646
Molecular FormulaC26H24F6N2O2
Molecular Weight510.48 g/mol
Exact Mass510.17
IUPAC Name2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESC=C(C)C#C[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H24F6N2O2/c1-16(2)3-9-21(19-6-10-23(33-15-19)26(30,31)32)34-12-11-17(14-24(35)36)13-22(34)18-4-7-20(8-5-18)25(27,28)29/h4-8,10,15,17,21-22H,1,11-14H2,2H3,(H,35,36)/t17-,21-,22+/m1/s1
InChIKeyYADOVLCHIJDWPP-YHYVQYDKSA-N
XLogP6.67
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 16747646) is 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is C=C(C)C#C[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is YADOVLCHIJDWPP-YHYVQYDKSA-N. The full InChI is InChI=1S/C26H24F6N2O2/c1-16(2)3-9-21(19-6-10-23(33-15-19)26(30,31)32)34-12-11-17(14-24(35)36)13-22(34)18-4-7-20(8-5-18)25(27,28)29/h4-8,10,15,17,21-22H,1,11-14H2,2H3,(H,35,36)/t17-,21-,22+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 510.48 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 16747646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).