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

C24H21F3N2O4 — CID 126566979

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

1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 126566979) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 126566979
• Molecular Formula: C24H21F3N2O4
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.15
• IUPAC Name: 1-[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)cc1C1(C(=O)O)CC1
• InChI: InChI=1S/C24H21F3N2O4/c1-32-20-7-5-16(12-19(20)23(9-10-23)22(30)31)17-6-8-21(29-14-17)28-13-15-3-2-4-18(11-15)33-24(25,26)27/h2-8,11-12,14H,9-10,13H2,1H3,(H,28,29)(H,30,31)
• InChIKey: SFYDDHTUKYPJKQ-UHFFFAOYSA-N
• XLogP: 5.38
• 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	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (CID 126566979) is 1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[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)cc1C1(C(=O)O)CC1.

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

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

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

1-[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 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 126566979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).