2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid

C18H22F3NO3 — CID 2738270

IUPAC2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NCc2cccc(C(F)(F)F)c2)CCCCC1
InChIInChI=1S/C18H22F3NO3/c19-18(20,21)14-6-4-5-13(9-14)12-22-15(23)10-17(11-16(24)25)7-2-1-3-8-17/h4-6,9H,1-3,7-8,10-12H2,(H,22,23)(H,24,25)
InChIKeySCEMBCXUGREEPL-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.14
Rot. Bonds6

About 2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid

2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid (PubChem CID 2738270) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid
PubChem CID2738270
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NCc2cccc(C(F)(F)F)c2)CCCCC1
InChIInChI=1S/C18H22F3NO3/c19-18(20,21)14-6-4-5-13(9-14)12-22-15(23)10-17(11-16(24)25)7-2-1-3-8-17/h4-6,9H,1-3,7-8,10-12H2,(H,22,23)(H,24,25)
InChIKeySCEMBCXUGREEPL-UHFFFAOYSA-N
XLogP4.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid (CID 2738270) is 2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(=O)NCc2cccc(C(F)(F)F)c2)CCCCC1.
What is the InChIKey of 2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid?
The InChIKey is SCEMBCXUGREEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO3/c19-18(20,21)14-6-4-5-13(9-14)12-22-15(23)10-17(11-16(24)25)7-2-1-3-8-17/h4-6,9H,1-3,7-8,10-12H2,(H,22,23)(H,24,25).
What are the key properties of 2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid?
2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid has a molecular weight of 357.37 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 2738270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).