(1R,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxylic acid

C25H27F3O2 — CID 71122996

IUPAC(1R,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)c1ccc(C2[C@@H]3CC[C@@]2(c2ccc(C(F)(F)F)cc2)C[C@H](C(=O)O)C3)cc1
InChIInChI=1S/C25H27F3O2/c1-15(2)16-3-5-17(6-4-16)22-18-11-12-24(22,14-19(13-18)23(29)30)20-7-9-21(10-8-20)25(26,27)28/h3-10,15,18-19,22H,11-14H2,1-2H3,(H,29,30)/t18-,19-,22?,24+/m1/s1
InChIKeyPOFOGTOLVVSZJW-QKXORCKVSA-N
MW416.48 g/mol
LogP6.76
Rot. Bonds4

About (1R,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxylic acid

(1R,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 71122996) has the molecular formula C25H27F3O2 and a molecular weight of 416.48 g/mol. Its IUPAC name is (1R,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID71122996
Molecular FormulaC25H27F3O2
Molecular Weight416.48 g/mol
Exact Mass416.20
IUPAC Name(1R,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)c1ccc(C2[C@@H]3CC[C@@]2(c2ccc(C(F)(F)F)cc2)C[C@H](C(=O)O)C3)cc1
InChIInChI=1S/C25H27F3O2/c1-15(2)16-3-5-17(6-4-16)22-18-11-12-24(22,14-19(13-18)23(29)30)20-7-9-21(10-8-20)25(26,27)28/h3-10,15,18-19,22H,11-14H2,1-2H3,(H,29,30)/t18-,19-,22?,24+/m1/s1
InChIKeyPOFOGTOLVVSZJW-QKXORCKVSA-N
XLogP6.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of (1R,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxylic acid (CID 71122996) is (1R,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for (1R,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for (1R,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxylic acid is CC(C)c1ccc(C2[C@@H]3CC[C@@]2(c2ccc(C(F)(F)F)cc2)C[C@H](C(=O)O)C3)cc1.
What is the InChIKey of (1R,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is POFOGTOLVVSZJW-QKXORCKVSA-N. The full InChI is InChI=1S/C25H27F3O2/c1-15(2)16-3-5-17(6-4-16)22-18-11-12-24(22,14-19(13-18)23(29)30)20-7-9-21(10-8-20)25(26,27)28/h3-10,15,18-19,22H,11-14H2,1-2H3,(H,29,30)/t18-,19-,22?,24+/m1/s1.
What are the key properties of (1R,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxylic acid?
(1R,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 416.48 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 71122996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).