2-[1-[4-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C28H27F6N3O2 — CID 71456954

IUPAC2-[1-[4-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)C#CC(c1ccc(C2(C(F)(F)F)N=N2)cc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H27F6N3O2/c1-17(2)3-12-23(19-4-8-21(9-5-19)26(35-36-26)28(32,33)34)37-14-13-18(16-25(38)39)15-24(37)20-6-10-22(11-7-20)27(29,30)31/h4-11,17-18,23-24H,13-16H2,1-2H3,(H,38,39)
InChIKeyCTIXSYGGXMDSBQ-UHFFFAOYSA-N
MW551.53 g/mol
LogP7.51
Rot. Bonds6

About 2-[1-[4-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[1-[4-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 71456954) has the molecular formula C28H27F6N3O2 and a molecular weight of 551.53 g/mol. Its IUPAC name is 2-[1-[4-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID71456954
Molecular FormulaC28H27F6N3O2
Molecular Weight551.53 g/mol
Exact Mass551.20
IUPAC Name2-[1-[4-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)C#CC(c1ccc(C2(C(F)(F)F)N=N2)cc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H27F6N3O2/c1-17(2)3-12-23(19-4-8-21(9-5-19)26(35-36-26)28(32,33)34)37-14-13-18(16-25(38)39)15-24(37)20-6-10-22(11-7-20)27(29,30)31/h4-11,17-18,23-24H,13-16H2,1-2H3,(H,38,39)
InChIKeyCTIXSYGGXMDSBQ-UHFFFAOYSA-N
XLogP7.51
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-[4-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 71456954) is 2-[1-[4-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)C#CC(c1ccc(C2(C(F)(F)F)N=N2)cc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[4-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is CTIXSYGGXMDSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6N3O2/c1-17(2)3-12-23(19-4-8-21(9-5-19)26(35-36-26)28(32,33)34)37-14-13-18(16-25(38)39)15-24(37)20-6-10-22(11-7-20)27(29,30)31/h4-11,17-18,23-24H,13-16H2,1-2H3,(H,38,39).
What are the key properties of 2-[1-[4-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[1-[4-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 551.53 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 71456954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).