trans-(1R,2R)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid

C24H20F3NO3 — CID 11189536

IUPACtrans-(1R,2R)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1c1ccc(NCc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C24H20F3NO3/c25-24(26,27)17-4-2-6-20(12-17)31-19-5-1-3-15(11-19)14-28-18-9-7-16(8-10-18)21-13-22(21)23(29)30/h1-12,21-22,28H,13-14H2,(H,29,30)/t21-,22+/m0/s1
InChIKeyHRGOHDNOEGJWPD-FCHUYYIVSA-N
MW427.42 g/mol
LogP6.30
Rot. Bonds7

About trans-(1R,2R)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 11189536) has the molecular formula C24H20F3NO3 and a molecular weight of 427.42 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID11189536
Molecular FormulaC24H20F3NO3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC Nametrans-(1R,2R)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1c1ccc(NCc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C24H20F3NO3/c25-24(26,27)17-4-2-6-20(12-17)31-19-5-1-3-15(11-19)14-28-18-9-7-16(8-10-18)21-13-22(21)23(29)30/h1-12,21-22,28H,13-14H2,(H,29,30)/t21-,22+/m0/s1
InChIKeyHRGOHDNOEGJWPD-FCHUYYIVSA-N
XLogP6.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid (CID 11189536) is trans-(1R,2R)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1c1ccc(NCc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is HRGOHDNOEGJWPD-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H20F3NO3/c25-24(26,27)17-4-2-6-20(12-17)31-19-5-1-3-15(11-19)14-28-18-9-7-16(8-10-18)21-13-22(21)23(29)30/h1-12,21-22,28H,13-14H2,(H,29,30)/t21-,22+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 427.42 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11189536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).