4-amino-4-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid

C23H25F6NO3 — CID 86642921

IUPAC4-amino-4-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid
SMILESCC(N)(CCC(=O)O)c1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C23H25F6NO3/c1-21(30,11-10-19(31)32)15-5-8-17-13(12-15)2-9-18(20(17)23(27,28)29)33-16-6-3-14(4-7-16)22(24,25)26/h2,5,8-9,12,14,16H,3-4,6-7,10-11,30H2,1H3,(H,31,32)
InChIKeyJPZOKKXHUIUZOK-UHFFFAOYSA-N
MW477.45 g/mol
LogP6.40
Rot. Bonds6

About 4-amino-4-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid

4-amino-4-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid (PubChem CID 86642921) has the molecular formula C23H25F6NO3 and a molecular weight of 477.45 g/mol. Its IUPAC name is 4-amino-4-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name4-amino-4-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid
PubChem CID86642921
Molecular FormulaC23H25F6NO3
Molecular Weight477.45 g/mol
Exact Mass477.17
IUPAC Name4-amino-4-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid
SMILESCC(N)(CCC(=O)O)c1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C23H25F6NO3/c1-21(30,11-10-19(31)32)15-5-8-17-13(12-15)2-9-18(20(17)23(27,28)29)33-16-6-3-14(4-7-16)22(24,25)26/h2,5,8-9,12,14,16H,3-4,6-7,10-11,30H2,1H3,(H,31,32)
InChIKeyJPZOKKXHUIUZOK-UHFFFAOYSA-N
XLogP6.40
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid?
The IUPAC name of 4-amino-4-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid (CID 86642921) is 4-amino-4-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid.
What is the SMILES notation for 4-amino-4-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid?
The canonical SMILES for 4-amino-4-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid is CC(N)(CCC(=O)O)c1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1.
What is the InChIKey of 4-amino-4-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid?
The InChIKey is JPZOKKXHUIUZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6NO3/c1-21(30,11-10-19(31)32)15-5-8-17-13(12-15)2-9-18(20(17)23(27,28)29)33-16-6-3-14(4-7-16)22(24,25)26/h2,5,8-9,12,14,16H,3-4,6-7,10-11,30H2,1H3,(H,31,32).
What are the key properties of 4-amino-4-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid?
4-amino-4-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid has a molecular weight of 477.45 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid is sourced from PubChem (CID 86642921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).