8-[5-(fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C27H30F4N2O3 — CID 118247178

IUPAC8-[5-(fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)C1CC2CCC(C1)N2C(=O)c1ccc2c(CF)c(NC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C27H30F4N2O3/c28-14-23-22-9-1-16(25(34)33-20-7-8-21(33)13-17(12-20)26(35)36)11-15(22)2-10-24(23)32-19-5-3-18(4-6-19)27(29,30)31/h1-2,9-11,17-21,32H,3-8,12-14H2,(H,35,36)
InChIKeyDLKUFIHNEKWBKM-UHFFFAOYSA-N
MW506.54 g/mol
LogP6.31
Rot. Bonds5

About 8-[5-(fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[5-(fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 118247178) has the molecular formula C27H30F4N2O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is 8-[5-(fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[5-(fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID118247178
Molecular FormulaC27H30F4N2O3
Molecular Weight506.54 g/mol
Exact Mass506.22
IUPAC Name8-[5-(fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)C1CC2CCC(C1)N2C(=O)c1ccc2c(CF)c(NC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C27H30F4N2O3/c28-14-23-22-9-1-16(25(34)33-20-7-8-21(33)13-17(12-20)26(35)36)11-15(22)2-10-24(23)32-19-5-3-18(4-6-19)27(29,30)31/h1-2,9-11,17-21,32H,3-8,12-14H2,(H,35,36)
InChIKeyDLKUFIHNEKWBKM-UHFFFAOYSA-N
XLogP6.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[5-(fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 118247178) is 8-[5-(fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[5-(fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[5-(fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is O=C(O)C1CC2CCC(C1)N2C(=O)c1ccc2c(CF)c(NC3CCC(C(F)(F)F)CC3)ccc2c1.
What is the InChIKey of 8-[5-(fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is DLKUFIHNEKWBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N2O3/c28-14-23-22-9-1-16(25(34)33-20-7-8-21(33)13-17(12-20)26(35)36)11-15(22)2-10-24(23)32-19-5-3-18(4-6-19)27(29,30)31/h1-2,9-11,17-21,32H,3-8,12-14H2,(H,35,36).
What are the key properties of 8-[5-(fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[5-(fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 506.54 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 118247178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).