4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C36H36F3NO5 — CID 164585573

IUPAC4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(O)(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CCC1
InChIInChI=1S/C36H36F3NO5/c1-34(2,3)45-33(43)40-18-4-16-35(44,17-5-19-40)28-11-8-24(9-12-28)31-22-27(32(41)42)21-26-20-25(10-15-30(26)31)23-6-13-29(14-7-23)36(37,38)39/h6-15,20-22,44H,4-5,16-19H2,1-3H3,(H,41,42)
InChIKeyLLHCFKOGISCZQA-UHFFFAOYSA-N
MW619.68 g/mol
LogP8.89
Rot. Bonds4

About 4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 164585573) has the molecular formula C36H36F3NO5 and a molecular weight of 619.68 g/mol. Its IUPAC name is 4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID164585573
Molecular FormulaC36H36F3NO5
Molecular Weight619.68 g/mol
Exact Mass619.25
IUPAC Name4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(O)(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CCC1
InChIInChI=1S/C36H36F3NO5/c1-34(2,3)45-33(43)40-18-4-16-35(44,17-5-19-40)28-11-8-24(9-12-28)31-22-27(32(41)42)21-26-20-25(10-15-30(26)31)23-6-13-29(14-7-23)36(37,38)39/h6-15,20-22,44H,4-5,16-19H2,1-3H3,(H,41,42)
InChIKeyLLHCFKOGISCZQA-UHFFFAOYSA-N
XLogP8.89
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 170552771
4-[4-(6-hydroxy-2-azaspiro[3.3]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585626
4-[4-[(1R,5S)-8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 175746760
4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
CID 164585656
tert-butyl 6-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171093053
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
CID 140766642
4-[4-(1,2,3,4,7,8-hexahydroazocin-5-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 172684313
tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
CID 90225387
4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585602
ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 139392093
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 164585573) is 4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(O)(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CCC1.
What is the InChIKey of 4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is LLHCFKOGISCZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3NO5/c1-34(2,3)45-33(43)40-18-4-16-35(44,17-5-19-40)28-11-8-24(9-12-28)31-22-27(32(41)42)21-26-20-25(10-15-30(26)31)23-6-13-29(14-7-23)36(37,38)39/h6-15,20-22,44H,4-5,16-19H2,1-3H3,(H,41,42).
What are the key properties of 4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 619.68 g/mol, XLogP of 8.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 164585573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).