N-(3-cyclopropylidenebutyl)-1-[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-3-ethylpentan-3-yl]thiophen-2-yl]but-1-en-1-amine

C38H51F2NS — CID 143276218

About N-(3-cyclopropylidenebutyl)-1-[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-3-ethylpentan-3-yl]thiophen-2-yl]but-1-en-1-amine

N-(3-cyclopropylidenebutyl)-1-[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-3-ethylpentan-3-yl]thiophen-2-yl]but-1-en-1-amine (PubChem CID 143276218) has the molecular formula C38H51F2NS and a molecular weight of 591.90 g/mol. Its IUPAC name is N-(3-cyclopropylidenebutyl)-1-[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-3-ethylpentan-3-yl]thiophen-2-yl]but-1-en-1-amine.

Molecular Properties

• Compound Name: N-(3-cyclopropylidenebutyl)-1-[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-3-ethylpentan-3-yl]thiophen-2-yl]but-1-en-1-amine
• PubChem CID: 143276218
• Molecular Formula: C38H51F2NS
• Molecular Weight: 591.90 g/mol
• Exact Mass: 591.37
• IUPAC Name: N-(3-cyclopropylidenebutyl)-1-[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-3-ethylpentan-3-yl]thiophen-2-yl]but-1-en-1-amine
• SMILES: CCC=C(NCCC(C)=C1CC1)c1ccc(C(CC)(CC)CCC2=CC(C)=C(c3ccc(C(C)(F)F)cc3)C(C)C2)s1
• InChI: InChI=1S/C38H51F2NS/c1-8-11-33(41-23-21-26(4)30-12-13-30)34-18-19-35(42-34)38(9-2,10-3)22-20-29-24-27(5)36(28(6)25-29)31-14-16-32(17-15-31)37(7,39)40/h11,14-19,24,28,41H,8-10,12-13,20-23,25H2,1-7H3
• InChIKey: PDOHCMUDLRCDHR-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.90
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropylidenebutyl)-1-[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-3-ethylpentan-3-yl]thiophen-2-yl]but-1-en-1-amine?

The IUPAC name of N-(3-cyclopropylidenebutyl)-1-[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-3-ethylpentan-3-yl]thiophen-2-yl]but-1-en-1-amine (CID 143276218) is N-(3-cyclopropylidenebutyl)-1-[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-3-ethylpentan-3-yl]thiophen-2-yl]but-1-en-1-amine.

What is the SMILES notation for N-(3-cyclopropylidenebutyl)-1-[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-3-ethylpentan-3-yl]thiophen-2-yl]but-1-en-1-amine?

The canonical SMILES for N-(3-cyclopropylidenebutyl)-1-[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-3-ethylpentan-3-yl]thiophen-2-yl]but-1-en-1-amine is CCC=C(NCCC(C)=C1CC1)c1ccc(C(CC)(CC)CCC2=CC(C)=C(c3ccc(C(C)(F)F)cc3)C(C)C2)s1.

What is the InChIKey of N-(3-cyclopropylidenebutyl)-1-[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-3-ethylpentan-3-yl]thiophen-2-yl]but-1-en-1-amine?

The InChIKey is PDOHCMUDLRCDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51F2NS/c1-8-11-33(41-23-21-26(4)30-12-13-30)34-18-19-35(42-34)38(9-2,10-3)22-20-29-24-27(5)36(28(6)25-29)31-14-16-32(17-15-31)37(7,39)40/h11,14-19,24,28,41H,8-10,12-13,20-23,25H2,1-7H3.

What are the key properties of N-(3-cyclopropylidenebutyl)-1-[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-3-ethylpentan-3-yl]thiophen-2-yl]but-1-en-1-amine?

N-(3-cyclopropylidenebutyl)-1-[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-3-ethylpentan-3-yl]thiophen-2-yl]but-1-en-1-amine has a molecular weight of 591.90 g/mol, XLogP of 11.98, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyclopropylidenebutyl)-1-[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-3-ethylpentan-3-yl]thiophen-2-yl]but-1-en-1-amine is sourced from PubChem (CID 143276218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).