N-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine

C32H43F2NS — CID 143276319

IUPACN-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine
SMILESC=C(C)CCNC(=C)c1ccc(C(CC2=CC(C)C(C3=CCC(C(C)(F)F)C=C3)C(C)=C2)C(C)C)s1
InChIInChI=1S/C32H43F2NS/c1-20(2)15-16-35-24(7)29-13-14-30(36-29)28(21(3)4)19-25-17-22(5)31(23(6)18-25)26-9-11-27(12-10-26)32(8,33)34/h9-11,13-14,17-18,21-22,27-28,31,35H,1,7,12,15-16,19H2,2-6,8H3
InChIKeyGAPPYGYLBQACRZ-UHFFFAOYSA-N
MW511.77 g/mol
LogP9.70
Rot. Bonds11

About N-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine

N-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine (PubChem CID 143276319) has the molecular formula C32H43F2NS and a molecular weight of 511.77 g/mol. Its IUPAC name is N-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine.

Molecular Properties

Compound NameN-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine
PubChem CID143276319
Molecular FormulaC32H43F2NS
Molecular Weight511.77 g/mol
Exact Mass511.31
IUPAC NameN-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine
SMILESC=C(C)CCNC(=C)c1ccc(C(CC2=CC(C)C(C3=CCC(C(C)(F)F)C=C3)C(C)=C2)C(C)C)s1
InChIInChI=1S/C32H43F2NS/c1-20(2)15-16-35-24(7)29-13-14-30(36-29)28(21(3)4)19-25-17-22(5)31(23(6)18-25)26-9-11-27(12-10-26)32(8,33)34/h9-11,13-14,17-18,21-22,27-28,31,35H,1,7,12,15-16,19H2,2-6,8H3
InChIKeyGAPPYGYLBQACRZ-UHFFFAOYSA-N
XLogP9.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.77
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine?
The IUPAC name of N-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine (CID 143276319) is N-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine.
What is the SMILES notation for N-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine?
The canonical SMILES for N-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine is C=C(C)CCNC(=C)c1ccc(C(CC2=CC(C)C(C3=CCC(C(C)(F)F)C=C3)C(C)=C2)C(C)C)s1.
What is the InChIKey of N-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine?
The InChIKey is GAPPYGYLBQACRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F2NS/c1-20(2)15-16-35-24(7)29-13-14-30(36-29)28(21(3)4)19-25-17-22(5)31(23(6)18-25)26-9-11-27(12-10-26)32(8,33)34/h9-11,13-14,17-18,21-22,27-28,31,35H,1,7,12,15-16,19H2,2-6,8H3.
What are the key properties of N-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine?
N-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine has a molecular weight of 511.77 g/mol, XLogP of 9.70, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[1-[4-[4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylcyclohexa-1,5-dien-1-yl]-3-methylbutan-2-yl]thiophen-2-yl]ethenyl]-3-methylbut-3-en-1-amine is sourced from PubChem (CID 143276319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).