2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid

C29H32F3N3O3 — CID 69130776

About 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid

2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid (PubChem CID 69130776) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid
• PubChem CID: 69130776
• Molecular Formula: C29H32F3N3O3
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid
• SMILES: CCc1cnc(N(CCCC2Oc3cc(CC(=O)O)ccc3CC2C)Cc2ccc(C(F)(F)F)cc2)nc1
• InChI: InChI=1S/C29H32F3N3O3/c1-3-20-16-33-28(34-17-20)35(18-21-7-10-24(11-8-21)29(30,31)32)12-4-5-25-19(2)13-23-9-6-22(15-27(36)37)14-26(23)38-25/h6-11,14,16-17,19,25H,3-5,12-13,15,18H2,1-2H3,(H,36,37)
• InChIKey: LETMTRMMWDBCJD-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid?

The IUPAC name of 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid (CID 69130776) is 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid.

What is the SMILES notation for 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid?

The canonical SMILES for 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid is CCc1cnc(N(CCCC2Oc3cc(CC(=O)O)ccc3CC2C)Cc2ccc(C(F)(F)F)cc2)nc1.

What is the InChIKey of 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid?

The InChIKey is LETMTRMMWDBCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-3-20-16-33-28(34-17-20)35(18-21-7-10-24(11-8-21)29(30,31)32)12-4-5-25-19(2)13-23-9-6-22(15-27(36)37)14-26(23)38-25/h6-11,14,16-17,19,25H,3-5,12-13,15,18H2,1-2H3,(H,36,37).

What are the key properties of 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid?

2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid has a molecular weight of 527.59 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid is sourced from PubChem (CID 69130776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).