2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid

C25H32FNO3 — CID 90182778

IUPAC2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid
SMILESCC(C)(C)C1CCC(Oc2ccc(-c3cccc(CNCC(=O)O)c3F)cc2)CC1
InChIInChI=1S/C25H32FNO3/c1-25(2,3)19-9-13-21(14-10-19)30-20-11-7-17(8-12-20)22-6-4-5-18(24(22)26)15-27-16-23(28)29/h4-8,11-12,19,21,27H,9-10,13-16H2,1-3H3,(H,28,29)
InChIKeyCMBIISBERVFLAG-UHFFFAOYSA-N
MW413.53 g/mol
LogP5.65
Rot. Bonds7

About 2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid

2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid (PubChem CID 90182778) has the molecular formula C25H32FNO3 and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid
PubChem CID90182778
Molecular FormulaC25H32FNO3
Molecular Weight413.53 g/mol
Exact Mass413.24
IUPAC Name2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid
SMILESCC(C)(C)C1CCC(Oc2ccc(-c3cccc(CNCC(=O)O)c3F)cc2)CC1
InChIInChI=1S/C25H32FNO3/c1-25(2,3)19-9-13-21(14-10-19)30-20-11-7-17(8-12-20)22-6-4-5-18(24(22)26)15-27-16-23(28)29/h4-8,11-12,19,21,27H,9-10,13-16H2,1-3H3,(H,28,29)
InChIKeyCMBIISBERVFLAG-UHFFFAOYSA-N
XLogP5.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid
CID 90182787
3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid
CID 90176922
3-[3-[3-(4-tert-butylcyclohexyl)oxy-5-fluorophenyl]-N-methylanilino]propanoic acid
CID 90176995
3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid
CID 70496663
4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid
CID 90177022
4-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 24732865
ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 159349133
1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 73292615
2-[(2-fluorophenyl)methylamino]acetic acid
CID 5005584
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid
CID 51002210
2-[(2-cyclopropylphenyl)methylamino]acetic acid
CID 79979274
2-[[(4-tert-butylcyclohexyl)methylamino]methyl]phenol
CID 114331599

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid?
The IUPAC name of 2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid (CID 90182778) is 2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid is CC(C)(C)C1CCC(Oc2ccc(-c3cccc(CNCC(=O)O)c3F)cc2)CC1.
What is the InChIKey of 2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid?
The InChIKey is CMBIISBERVFLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO3/c1-25(2,3)19-9-13-21(14-10-19)30-20-11-7-17(8-12-20)22-6-4-5-18(24(22)26)15-27-16-23(28)29/h4-8,11-12,19,21,27H,9-10,13-16H2,1-3H3,(H,28,29).
What are the key properties of 2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid?
2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid has a molecular weight of 413.53 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid is sourced from PubChem (CID 90182778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).