2-[4-[3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

C27H31F6NO2 — CID 54768039

IUPAC2-[4-[3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCC(C)(C)CC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C27H31F6NO2/c1-25(2,3)16-23(34-12-10-20(11-13-34)27(31,32)33)21-9-4-17(15-24(35)36)14-22(21)18-5-7-19(8-6-18)26(28,29)30/h4-9,14,20,23H,10-13,15-16H2,1-3H3,(H,35,36)
InChIKeyIUQFLLUDDADQCI-UHFFFAOYSA-N
MW515.54 g/mol
LogP7.75
Rot. Bonds6

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

2-[4-[3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 54768039) has the molecular formula C27H31F6NO2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-[4-[3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID54768039
Molecular FormulaC27H31F6NO2
Molecular Weight515.54 g/mol
Exact Mass515.23
IUPAC Name2-[4-[3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCC(C)(C)CC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C27H31F6NO2/c1-25(2,3)16-23(34-12-10-20(11-13-34)27(31,32)33)21-9-4-17(15-24(35)36)14-22(21)18-5-7-19(8-6-18)26(28,29)30/h4-9,14,20,23H,10-13,15-16H2,1-3H3,(H,35,36)
InChIKeyIUQFLLUDDADQCI-UHFFFAOYSA-N
XLogP7.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 54768039) is 2-[4-[3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is CC(C)(C)CC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is IUQFLLUDDADQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6NO2/c1-25(2,3)16-23(34-12-10-20(11-13-34)27(31,32)33)21-9-4-17(15-24(35)36)14-22(21)18-5-7-19(8-6-18)26(28,29)30/h4-9,14,20,23H,10-13,15-16H2,1-3H3,(H,35,36).
What are the key properties of 2-[4-[3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-[3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 515.54 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 54768039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).