4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C34H35F6N5O3 — CID 24759207

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 24759207) has the molecular formula C34H35F6N5O3 and a molecular weight of 675.67 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 24759207
• Molecular Formula: C34H35F6N5O3
• Molecular Weight: 675.67 g/mol
• Exact Mass: 675.26
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: CCCN(CC1CC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C34H35F6N5O3/c1-2-11-44(19-22-9-10-22)31-25(15-24-6-3-4-7-29(24)43-31)21-45(32-41-17-28(18-42-32)48-12-5-8-30(46)47)20-23-13-26(33(35,36)37)16-27(14-23)34(38,39)40/h3-4,6-7,13-18,22H,2,5,8-12,19-21H2,1H3,(H,46,47)
• InChIKey: XRKCEXJAYARCHQ-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.67
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 24759207) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CCCN(CC1CC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.

What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is XRKCEXJAYARCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F6N5O3/c1-2-11-44(19-22-9-10-22)31-25(15-24-6-3-4-7-29(24)43-31)21-45(32-41-17-28(18-42-32)48-12-5-8-30(46)47)20-23-13-26(33(35,36)37)16-27(14-23)34(38,39)40/h3-4,6-7,13-18,22H,2,5,8-12,19-21H2,1H3,(H,46,47).

What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 675.67 g/mol, XLogP of 8.14, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 24759207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).