2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C30H29F6NO2 — CID 11592055

IUPAC2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(CCc2ccccc2)c2ccc(C(F)(F)F)cc2)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C30H29F6NO2/c31-29(32,33)24-11-7-22(8-12-24)26(15-6-20-4-2-1-3-5-20)37-17-16-21(19-28(38)39)18-27(37)23-9-13-25(14-10-23)30(34,35)36/h1-5,7-14,21,26-27H,6,15-19H2,(H,38,39)
InChIKeyUSPWYCDJGNRHBW-UHFFFAOYSA-N
MW549.56 g/mol
LogP8.33
Rot. Bonds8

About 2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 11592055) has the molecular formula C30H29F6NO2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID11592055
Molecular FormulaC30H29F6NO2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Name2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(CCc2ccccc2)c2ccc(C(F)(F)F)cc2)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C30H29F6NO2/c31-29(32,33)24-11-7-22(8-12-24)26(15-6-20-4-2-1-3-5-20)37-17-16-21(19-28(38)39)18-27(37)23-9-13-25(14-10-23)30(34,35)36/h1-5,7-14,21,26-27H,6,15-19H2,(H,38,39)
InChIKeyUSPWYCDJGNRHBW-UHFFFAOYSA-N
XLogP8.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 11592055) is 2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(CCc2ccccc2)c2ccc(C(F)(F)F)cc2)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is USPWYCDJGNRHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6NO2/c31-29(32,33)24-11-7-22(8-12-24)26(15-6-20-4-2-1-3-5-20)37-17-16-21(19-28(38)39)18-27(37)23-9-13-25(14-10-23)30(34,35)36/h1-5,7-14,21,26-27H,6,15-19H2,(H,38,39).
What are the key properties of 2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 549.56 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11592055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).