4-amino-4-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]pentanoic acid

C23H28F3NO3 — CID 118347015

IUPAC4-amino-4-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]pentanoic acid
SMILESCC1CCC(Oc2ccc3cc(C(C)(N)CCC(=O)O)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C23H28F3NO3/c1-14-3-7-17(8-4-14)30-19-10-5-15-13-16(22(2,27)12-11-20(28)29)6-9-18(15)21(19)23(24,25)26/h5-6,9-10,13-14,17H,3-4,7-8,11-12,27H2,1-2H3,(H,28,29)
InChIKeyUFNKNYGUCGCDMA-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.85
Rot. Bonds6

About 4-amino-4-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]pentanoic acid

4-amino-4-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]pentanoic acid (PubChem CID 118347015) has the molecular formula C23H28F3NO3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-amino-4-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name4-amino-4-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]pentanoic acid
PubChem CID118347015
Molecular FormulaC23H28F3NO3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name4-amino-4-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]pentanoic acid
SMILESCC1CCC(Oc2ccc3cc(C(C)(N)CCC(=O)O)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C23H28F3NO3/c1-14-3-7-17(8-4-14)30-19-10-5-15-13-16(22(2,27)12-11-20(28)29)6-9-18(15)21(19)23(24,25)26/h5-6,9-10,13-14,17H,3-4,7-8,11-12,27H2,1-2H3,(H,28,29)
InChIKeyUFNKNYGUCGCDMA-UHFFFAOYSA-N
XLogP5.85
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.85
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-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]pentanoic acid?
The IUPAC name of 4-amino-4-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]pentanoic acid (CID 118347015) is 4-amino-4-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]pentanoic acid.
What is the SMILES notation for 4-amino-4-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]pentanoic acid?
The canonical SMILES for 4-amino-4-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]pentanoic acid is CC1CCC(Oc2ccc3cc(C(C)(N)CCC(=O)O)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of 4-amino-4-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]pentanoic acid?
The InChIKey is UFNKNYGUCGCDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO3/c1-14-3-7-17(8-4-14)30-19-10-5-15-13-16(22(2,27)12-11-20(28)29)6-9-18(15)21(19)23(24,25)26/h5-6,9-10,13-14,17H,3-4,7-8,11-12,27H2,1-2H3,(H,28,29).
What are the key properties of 4-amino-4-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]pentanoic acid?
4-amino-4-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]pentanoic acid has a molecular weight of 423.48 g/mol, XLogP of 5.85, 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-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]pentanoic acid is sourced from PubChem (CID 118347015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).