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

C24H26F3NO2 — CID 69240062

IUPAC(1S,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)c1ccc(N2[C@@H]3CC[C@@]2(c2ccc(C(F)(F)F)cc2)C[C@H](C(=O)O)C3)cc1
InChIInChI=1S/C24H26F3NO2/c1-15(2)16-3-9-20(10-4-16)28-21-11-12-23(28,14-17(13-21)22(29)30)18-5-7-19(8-6-18)24(25,26)27/h3-10,15,17,21H,11-14H2,1-2H3,(H,29,30)/t17-,21-,23+/m1/s1
InChIKeyZXOSITZDSKTPNB-OAOOKAIFSA-N
MW417.47 g/mol
LogP6.19
Rot. Bonds4

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

(1S,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 69240062) has the molecular formula C24H26F3NO2 and a molecular weight of 417.47 g/mol. Its IUPAC name is (1S,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID69240062
Molecular FormulaC24H26F3NO2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name(1S,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)c1ccc(N2[C@@H]3CC[C@@]2(c2ccc(C(F)(F)F)cc2)C[C@H](C(=O)O)C3)cc1
InChIInChI=1S/C24H26F3NO2/c1-15(2)16-3-9-20(10-4-16)28-21-11-12-23(28,14-17(13-21)22(29)30)18-5-7-19(8-6-18)24(25,26)27/h3-10,15,17,21H,11-14H2,1-2H3,(H,29,30)/t17-,21-,23+/m1/s1
InChIKeyZXOSITZDSKTPNB-OAOOKAIFSA-N
XLogP6.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of (1S,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 69240062) is (1S,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for (1S,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for (1S,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CC(C)c1ccc(N2[C@@H]3CC[C@@]2(c2ccc(C(F)(F)F)cc2)C[C@H](C(=O)O)C3)cc1.
What is the InChIKey of (1S,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is ZXOSITZDSKTPNB-OAOOKAIFSA-N. The full InChI is InChI=1S/C24H26F3NO2/c1-15(2)16-3-9-20(10-4-16)28-21-11-12-23(28,14-17(13-21)22(29)30)18-5-7-19(8-6-18)24(25,26)27/h3-10,15,17,21H,11-14H2,1-2H3,(H,29,30)/t17-,21-,23+/m1/s1.
What are the key properties of (1S,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
(1S,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 417.47 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 69240062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).