3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]-N-methylaniline;N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide

C35H40FN3O3 — CID 142801506

About 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]-N-methylaniline;N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide

3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]-N-methylaniline;N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide (PubChem CID 142801506) has the molecular formula C35H40FN3O3 and a molecular weight of 569.72 g/mol. Its IUPAC name is 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]-N-methylaniline;N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide.

Molecular Properties

• Compound Name: 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]-N-methylaniline;N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide
• PubChem CID: 142801506
• Molecular Formula: C35H40FN3O3
• Molecular Weight: 569.72 g/mol
• Exact Mass: 569.31
• IUPAC Name: 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]-N-methylaniline;N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide
• SMILES: CNc1cccc(C(Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1.O=CNCC1=CCC=C(F)C=C1
• InChI: InChI=1S/C26H30N2O2.C9H10FNO/c1-27-22-7-5-6-20(17-22)24(16-19-12-14-28-15-13-19)21-10-11-25(29-2)26(18-21)30-23-8-3-4-9-23;10-9-3-1-2-8(4-5-9)6-11-7-12/h5-7,10-15,17-18,23-24,27H,3-4,8-9,16H2,1-2H3;2-5,7H,1,6H2,(H,11,12)
• InChIKey: OEFGKTWWUNRFDV-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.72
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]-N-methylaniline;N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide?

The IUPAC name of 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]-N-methylaniline;N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide (CID 142801506) is 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]-N-methylaniline;N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide.

What is the SMILES notation for 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]-N-methylaniline;N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide?

The canonical SMILES for 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]-N-methylaniline;N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide is CNc1cccc(C(Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1.O=CNCC1=CCC=C(F)C=C1.

What is the InChIKey of 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]-N-methylaniline;N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide?

The InChIKey is OEFGKTWWUNRFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2.C9H10FNO/c1-27-22-7-5-6-20(17-22)24(16-19-12-14-28-15-13-19)21-10-11-25(29-2)26(18-21)30-23-8-3-4-9-23;10-9-3-1-2-8(4-5-9)6-11-7-12/h5-7,10-15,17-18,23-24,27H,3-4,8-9,16H2,1-2H3;2-5,7H,1,6H2,(H,11,12).

What are the key properties of 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]-N-methylaniline;N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide?

3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]-N-methylaniline;N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide has a molecular weight of 569.72 g/mol, XLogP of 7.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]-N-methylaniline;N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide is sourced from PubChem (CID 142801506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).