trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid

C24H21F3N2O4 — CID 126566954

About trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 126566954) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 126566954
• Molecular Formula: C24H21F3N2O4
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.15
• IUPAC Name: trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: COc1ccc(-c2ccc(NCc3cccc(OC(F)(F)F)c3)nc2)cc1[C@@H]1C[C@H]1C(=O)O
• InChI: InChI=1S/C24H21F3N2O4/c1-32-21-7-5-15(10-19(21)18-11-20(18)23(30)31)16-6-8-22(29-13-16)28-12-14-3-2-4-17(9-14)33-24(25,26)27/h2-10,13,18,20H,11-12H2,1H3,(H,28,29)(H,30,31)/t18-,20+/m0/s1
• InChIKey: YUZYCQGYXRUGSX-AZUAARDMSA-N
• XLogP: 5.46
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (CID 126566954) is trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is COc1ccc(-c2ccc(NCc3cccc(OC(F)(F)F)c3)nc2)cc1[C@@H]1C[C@H]1C(=O)O.

What is the InChIKey of trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is YUZYCQGYXRUGSX-AZUAARDMSA-N. The full InChI is InChI=1S/C24H21F3N2O4/c1-32-21-7-5-15(10-19(21)18-11-20(18)23(30)31)16-6-8-22(29-13-16)28-12-14-3-2-4-17(9-14)33-24(25,26)27/h2-10,13,18,20H,11-12H2,1H3,(H,28,29)(H,30,31)/t18-,20+/m0/s1.

What are the key properties of trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?

trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 458.44 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 126566954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).