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

C24H20F9NO2 — CID 89105435

IUPAC(1S,3R,5R)-8-[[2,5-bis(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CC[C@@](c3ccc(C(F)(F)F)cc3)(C1)N2Cc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C24H20F9NO2/c25-22(26,27)16-3-1-15(2-4-16)21-8-7-18(10-13(11-21)20(35)36)34(21)12-14-9-17(23(28,29)30)5-6-19(14)24(31,32)33/h1-6,9,13,18H,7-8,10-12H2,(H,35,36)/t13-,18-,21+/m1/s1
InChIKeyUZUKQBGKXOERAI-GIWSNZPPSA-N
MW525.41 g/mol
LogP7.10
Rot. Bonds4

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

(1S,3R,5R)-8-[[2,5-bis(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 89105435) has the molecular formula C24H20F9NO2 and a molecular weight of 525.41 g/mol. Its IUPAC name is (1S,3R,5R)-8-[[2,5-bis(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,5R)-8-[[2,5-bis(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID89105435
Molecular FormulaC24H20F9NO2
Molecular Weight525.41 g/mol
Exact Mass525.14
IUPAC Name(1S,3R,5R)-8-[[2,5-bis(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CC[C@@](c3ccc(C(F)(F)F)cc3)(C1)N2Cc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C24H20F9NO2/c25-22(26,27)16-3-1-15(2-4-16)21-8-7-18(10-13(11-21)20(35)36)34(21)12-14-9-17(23(28,29)30)5-6-19(14)24(31,32)33/h1-6,9,13,18H,7-8,10-12H2,(H,35,36)/t13-,18-,21+/m1/s1
InChIKeyUZUKQBGKXOERAI-GIWSNZPPSA-N
XLogP7.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.41
LogP ≤ 57.10
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-[[2,5-bis(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of (1S,3R,5R)-8-[[2,5-bis(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 89105435) is (1S,3R,5R)-8-[[2,5-bis(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for (1S,3R,5R)-8-[[2,5-bis(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for (1S,3R,5R)-8-[[2,5-bis(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CC[C@@](c3ccc(C(F)(F)F)cc3)(C1)N2Cc1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (1S,3R,5R)-8-[[2,5-bis(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is UZUKQBGKXOERAI-GIWSNZPPSA-N. The full InChI is InChI=1S/C24H20F9NO2/c25-22(26,27)16-3-1-15(2-4-16)21-8-7-18(10-13(11-21)20(35)36)34(21)12-14-9-17(23(28,29)30)5-6-19(14)24(31,32)33/h1-6,9,13,18H,7-8,10-12H2,(H,35,36)/t13-,18-,21+/m1/s1.
What are the key properties of (1S,3R,5R)-8-[[2,5-bis(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
(1S,3R,5R)-8-[[2,5-bis(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 525.41 g/mol, XLogP of 7.10, 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-[[2,5-bis(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 89105435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).