methyl (3R)-3-[4-methyl-4-[2-methylpropyl(oxan-4-yl)amino]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexa-1,5-dien-1-yl]butanoate

C27H38F3N3O3 — CID 146833024

About methyl (3R)-3-[4-methyl-4-[2-methylpropyl(oxan-4-yl)amino]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexa-1,5-dien-1-yl]butanoate

methyl (3R)-3-[4-methyl-4-[2-methylpropyl(oxan-4-yl)amino]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexa-1,5-dien-1-yl]butanoate (PubChem CID 146833024) has the molecular formula C27H38F3N3O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is methyl (3R)-3-[4-methyl-4-[2-methylpropyl(oxan-4-yl)amino]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexa-1,5-dien-1-yl]butanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[4-methyl-4-[2-methylpropyl(oxan-4-yl)amino]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexa-1,5-dien-1-yl]butanoate
• PubChem CID: 146833024
• Molecular Formula: C27H38F3N3O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.29
• IUPAC Name: methyl (3R)-3-[4-methyl-4-[2-methylpropyl(oxan-4-yl)amino]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexa-1,5-dien-1-yl]butanoate
• SMILES: COC(=O)C[C@@H](C)C1=CCC(C)(N(CC(C)C)C2CCOCC2)C(Nc2ccc(C(F)(F)F)cn2)=C1
• InChI: InChI=1S/C27H38F3N3O3/c1-18(2)17-33(22-9-12-36-13-10-22)26(4)11-8-20(19(3)14-25(34)35-5)15-23(26)32-24-7-6-21(16-31-24)27(28,29)30/h6-8,15-16,18-19,22H,9-14,17H2,1-5H3,(H,31,32)/t19-,26?/m1/s1
• InChIKey: SEOKWQLELJMRBM-ICCFGIFFSA-N
• XLogP: 5.82
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[4-methyl-4-[2-methylpropyl(oxan-4-yl)amino]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexa-1,5-dien-1-yl]butanoate?

The IUPAC name of methyl (3R)-3-[4-methyl-4-[2-methylpropyl(oxan-4-yl)amino]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexa-1,5-dien-1-yl]butanoate (CID 146833024) is methyl (3R)-3-[4-methyl-4-[2-methylpropyl(oxan-4-yl)amino]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexa-1,5-dien-1-yl]butanoate.

What is the SMILES notation for methyl (3R)-3-[4-methyl-4-[2-methylpropyl(oxan-4-yl)amino]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexa-1,5-dien-1-yl]butanoate?

The canonical SMILES for methyl (3R)-3-[4-methyl-4-[2-methylpropyl(oxan-4-yl)amino]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexa-1,5-dien-1-yl]butanoate is COC(=O)C[C@@H](C)C1=CCC(C)(N(CC(C)C)C2CCOCC2)C(Nc2ccc(C(F)(F)F)cn2)=C1.

What is the InChIKey of methyl (3R)-3-[4-methyl-4-[2-methylpropyl(oxan-4-yl)amino]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexa-1,5-dien-1-yl]butanoate?

The InChIKey is SEOKWQLELJMRBM-ICCFGIFFSA-N. The full InChI is InChI=1S/C27H38F3N3O3/c1-18(2)17-33(22-9-12-36-13-10-22)26(4)11-8-20(19(3)14-25(34)35-5)15-23(26)32-24-7-6-21(16-31-24)27(28,29)30/h6-8,15-16,18-19,22H,9-14,17H2,1-5H3,(H,31,32)/t19-,26?/m1/s1.

What are the key properties of methyl (3R)-3-[4-methyl-4-[2-methylpropyl(oxan-4-yl)amino]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexa-1,5-dien-1-yl]butanoate?

methyl (3R)-3-[4-methyl-4-[2-methylpropyl(oxan-4-yl)amino]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexa-1,5-dien-1-yl]butanoate has a molecular weight of 509.61 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[4-methyl-4-[2-methylpropyl(oxan-4-yl)amino]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexa-1,5-dien-1-yl]butanoate is sourced from PubChem (CID 146833024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).