3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid

C24H28F3NO3 — CID 59781801

IUPAC3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid
SMILESCC(C)Cc1ccc(COc2ccc(CNC3CC(C(=O)O)C3)cc2)cc1C(F)(F)F
InChIInChI=1S/C24H28F3NO3/c1-15(2)9-18-6-3-17(10-22(18)24(25,26)27)14-31-21-7-4-16(5-8-21)13-28-20-11-19(12-20)23(29)30/h3-8,10,15,19-20,28H,9,11-14H2,1-2H3,(H,29,30)
InChIKeyUFWYIPXMYAGDDN-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.44
Rot. Bonds9

About 3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid

3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid (PubChem CID 59781801) has the molecular formula C24H28F3NO3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid
PubChem CID59781801
Molecular FormulaC24H28F3NO3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid
SMILESCC(C)Cc1ccc(COc2ccc(CNC3CC(C(=O)O)C3)cc2)cc1C(F)(F)F
InChIInChI=1S/C24H28F3NO3/c1-15(2)9-18-6-3-17(10-22(18)24(25,26)27)14-31-21-7-4-16(5-8-21)13-28-20-11-19(12-20)23(29)30/h3-8,10,15,19-20,28H,9,11-14H2,1-2H3,(H,29,30)
InChIKeyUFWYIPXMYAGDDN-UHFFFAOYSA-N
XLogP5.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030929
1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
CID 66852361
3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 117027705
3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal
CID 143575451
3-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid
CID 140526998
3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid
CID 59781861
1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930404
3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid
CID 139266790
methoxyethane;3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal
CID 143575450
2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane
CID 91501744
3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid
CID 59781748
1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176929998

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid (CID 59781801) is 3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid is CC(C)Cc1ccc(COc2ccc(CNC3CC(C(=O)O)C3)cc2)cc1C(F)(F)F.
What is the InChIKey of 3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is UFWYIPXMYAGDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO3/c1-15(2)9-18-6-3-17(10-22(18)24(25,26)27)14-31-21-7-4-16(5-8-21)13-28-20-11-19(12-20)23(29)30/h3-8,10,15,19-20,28H,9,11-14H2,1-2H3,(H,29,30).
What are the key properties of 3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid?
3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 435.49 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 59781801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).