N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane

C27H36F3N3O2 — CID 142931076

IUPACN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane
SMILESC=CC(C)C(/C=C/C(F)(F)F)c1ccc(C(=O)Nc2ccc(N3CCC(N(C)C)C3)cc2)o1.CC
InChIInChI=1S/C25H30F3N3O2.C2H6/c1-5-17(2)21(12-14-25(26,27)28)22-10-11-23(33-22)24(32)29-18-6-8-19(9-7-18)31-15-13-20(16-31)30(3)4;1-2/h5-12,14,17,20-21H,1,13,15-16H2,2-4H3,(H,29,32);1-2H3/b14-12+;
InChIKeyYZLZIPUDFKIXCQ-UNGNXWFZSA-N
MW491.60 g/mol
LogP6.72
Rot. Bonds8

About N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane (PubChem CID 142931076) has the molecular formula C27H36F3N3O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane
PubChem CID142931076
Molecular FormulaC27H36F3N3O2
Molecular Weight491.60 g/mol
Exact Mass491.28
IUPAC NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane
SMILESC=CC(C)C(/C=C/C(F)(F)F)c1ccc(C(=O)Nc2ccc(N3CCC(N(C)C)C3)cc2)o1.CC
InChIInChI=1S/C25H30F3N3O2.C2H6/c1-5-17(2)21(12-14-25(26,27)28)22-10-11-23(33-22)24(32)29-18-6-8-19(9-7-18)31-15-13-20(16-31)30(3)4;1-2/h5-12,14,17,20-21H,1,13,15-16H2,2-4H3,(H,29,32);1-2H3/b14-12+;
InChIKeyYZLZIPUDFKIXCQ-UNGNXWFZSA-N
XLogP6.72
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-(2-fluorobenzoyl)furan-2-carboxamide
CID 58867676
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-phenoxyfuran-2-carboxamide
CID 58866897
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(4-methylphenyl)methyl]furan-2-carboxamide
CID 142931412
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
4-(cyclopropanecarbonylamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867523
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide
CID 58867681
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 58866968
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 21105613
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-formyl-1H-pyrrole-2-carboxamide
CID 142931161
2-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 67147914
5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide
CID 99784050
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 58867740

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane?
The IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane (CID 142931076) is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane.
What is the SMILES notation for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane?
The canonical SMILES for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane is C=CC(C)C(/C=C/C(F)(F)F)c1ccc(C(=O)Nc2ccc(N3CCC(N(C)C)C3)cc2)o1.CC.
What is the InChIKey of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane?
The InChIKey is YZLZIPUDFKIXCQ-UNGNXWFZSA-N. The full InChI is InChI=1S/C25H30F3N3O2.C2H6/c1-5-17(2)21(12-14-25(26,27)28)22-10-11-23(33-22)24(32)29-18-6-8-19(9-7-18)31-15-13-20(16-31)30(3)4;1-2/h5-12,14,17,20-21H,1,13,15-16H2,2-4H3,(H,29,32);1-2H3/b14-12+;.
What are the key properties of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane?
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane has a molecular weight of 491.60 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(5E)-7,7,7-trifluoro-3-methylhepta-1,5-dien-4-yl]furan-2-carboxamide;ethane is sourced from PubChem (CID 142931076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).