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

C22H26F3NO3 — CID 67411796

IUPAC4-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid
SMILESCC(N)(CCC(=O)O)c1ccc2cc(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C22H26F3NO3/c1-21(26,11-10-20(27)28)17-4-2-15-13-19(7-3-14(15)12-17)29-18-8-5-16(6-9-18)22(23,24)25/h2-4,7,12-13,16,18H,5-6,8-11,26H2,1H3,(H,27,28)
InChIKeyAKCPYMSKHJJDFJ-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.38
Rot. Bonds6

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

4-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid (PubChem CID 67411796) has the molecular formula C22H26F3NO3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name4-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid
PubChem CID67411796
Molecular FormulaC22H26F3NO3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name4-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid
SMILESCC(N)(CCC(=O)O)c1ccc2cc(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C22H26F3NO3/c1-21(26,11-10-20(27)28)17-4-2-15-13-19(7-3-14(15)12-17)29-18-8-5-16(6-9-18)22(23,24)25/h2-4,7,12-13,16,18H,5-6,8-11,26H2,1H3,(H,27,28)
InChIKeyAKCPYMSKHJJDFJ-UHFFFAOYSA-N
XLogP5.38
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid?
The IUPAC name of 4-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid (CID 67411796) is 4-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid.
What is the SMILES notation for 4-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid?
The canonical SMILES for 4-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid is CC(N)(CCC(=O)O)c1ccc2cc(OC3CCC(C(F)(F)F)CC3)ccc2c1.
What is the InChIKey of 4-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid?
The InChIKey is AKCPYMSKHJJDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO3/c1-21(26,11-10-20(27)28)17-4-2-15-13-19(7-3-14(15)12-17)29-18-8-5-16(6-9-18)22(23,24)25/h2-4,7,12-13,16,18H,5-6,8-11,26H2,1H3,(H,27,28).
What are the key properties of 4-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid?
4-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid has a molecular weight of 409.45 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid is sourced from PubChem (CID 67411796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).