2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid

C27H28F3NO3S — CID 59781684

IUPAC2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCCCC1NCc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C27H28F3NO3S/c28-27(29,30)26-23(19-6-2-1-3-7-19)15-22(35-26)17-34-21-12-10-18(11-13-21)16-31-24-9-5-4-8-20(24)14-25(32)33/h1-3,6-7,10-13,15,20,24,31H,4-5,8-9,14,16-17H2,(H,32,33)
InChIKeyLRSOEDPMBMNDHG-UHFFFAOYSA-N
MW503.59 g/mol
LogP7.14
Rot. Bonds9

About 2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid

2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid (PubChem CID 59781684) has the molecular formula C27H28F3NO3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid
PubChem CID59781684
Molecular FormulaC27H28F3NO3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCCCC1NCc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C27H28F3NO3S/c28-27(29,30)26-23(19-6-2-1-3-7-19)15-22(35-26)17-34-21-12-10-18(11-13-21)16-31-24-9-5-4-8-20(24)14-25(32)33/h1-3,6-7,10-13,15,20,24,31H,4-5,8-9,14,16-17H2,(H,32,33)
InChIKeyLRSOEDPMBMNDHG-UHFFFAOYSA-N
XLogP7.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid (CID 59781684) is 2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid is O=C(O)CC1CCCCC1NCc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1.
What is the InChIKey of 2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid?
The InChIKey is LRSOEDPMBMNDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO3S/c28-27(29,30)26-23(19-6-2-1-3-7-19)15-22(35-26)17-34-21-12-10-18(11-13-21)16-31-24-9-5-4-8-20(24)14-25(32)33/h1-3,6-7,10-13,15,20,24,31H,4-5,8-9,14,16-17H2,(H,32,33).
What are the key properties of 2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid?
2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid has a molecular weight of 503.59 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 59781684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).