N-[4-(4-chlorophenyl)-3-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide

C28H29ClF3N3O2 — CID 142807467

About N-[4-(4-chlorophenyl)-3-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide

N-[4-(4-chlorophenyl)-3-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide (PubChem CID 142807467) has the molecular formula C28H29ClF3N3O2 and a molecular weight of 532.01 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide.

Molecular Properties

• Compound Name: N-[4-(4-chlorophenyl)-3-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide
• PubChem CID: 142807467
• Molecular Formula: C28H29ClF3N3O2
• Molecular Weight: 532.01 g/mol
• Exact Mass: 531.19
• IUPAC Name: N-[4-(4-chlorophenyl)-3-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide
• SMILES: CCC1=CC(C(Cc2ccc(Cl)cc2)C(C)NC(=O)C(C)(C)Oc2cc(C(F)(F)F)ncn2)=CC=C=C1
• InChI: InChI=1S/C28H29ClF3N3O2/c1-5-19-8-6-7-9-21(14-19)23(15-20-10-12-22(29)13-11-20)18(2)35-26(36)27(3,4)37-25-16-24(28(30,31)32)33-17-34-25/h7-14,16-18,23H,5,15H2,1-4H3,(H,35,36)
• InChIKey: IYVQDIDBKYECAF-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.01
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-3-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide?

The IUPAC name of N-[4-(4-chlorophenyl)-3-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide (CID 142807467) is N-[4-(4-chlorophenyl)-3-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide.

What is the SMILES notation for N-[4-(4-chlorophenyl)-3-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide?

The canonical SMILES for N-[4-(4-chlorophenyl)-3-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide is CCC1=CC(C(Cc2ccc(Cl)cc2)C(C)NC(=O)C(C)(C)Oc2cc(C(F)(F)F)ncn2)=CC=C=C1.

What is the InChIKey of N-[4-(4-chlorophenyl)-3-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide?

The InChIKey is IYVQDIDBKYECAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O2/c1-5-19-8-6-7-9-21(14-19)23(15-20-10-12-22(29)13-11-20)18(2)35-26(36)27(3,4)37-25-16-24(28(30,31)32)33-17-34-25/h7-14,16-18,23H,5,15H2,1-4H3,(H,35,36).

What are the key properties of N-[4-(4-chlorophenyl)-3-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide?

N-[4-(4-chlorophenyl)-3-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide has a molecular weight of 532.01 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chlorophenyl)-3-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide is sourced from PubChem (CID 142807467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).