2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen

C34H39F3N4 — CID 177142842

IUPAC2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen
SMILESC=C=C(C)c1cc(NC2CCN(/C(=N/c3ccccc3C)C(=C)CC(C)F)CC2)ccc1Nc1cc(F)cc(F)c1.[H][H]
InChIInChI=1S/C34H37F3N4.H2/c1-6-22(2)31-21-29(11-12-33(31)39-30-19-26(36)18-27(37)20-30)38-28-13-15-41(16-14-28)34(24(4)17-25(5)35)40-32-10-8-7-9-23(32)3;/h7-12,18-21,25,28,38-39H,1,4,13-17H2,2-3,5H3;1H/b40-34+;
InChIKeyGMTGGCLNTHFYSR-YHSSBXLNSA-N
MW560.71 g/mol
LogP9.36
Rot. Bonds9

About 2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen

2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen (PubChem CID 177142842) has the molecular formula C34H39F3N4 and a molecular weight of 560.71 g/mol. Its IUPAC name is 2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen.

Molecular Properties

Compound Name2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen
PubChem CID177142842
Molecular FormulaC34H39F3N4
Molecular Weight560.71 g/mol
Exact Mass560.31
IUPAC Name2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen
SMILESC=C=C(C)c1cc(NC2CCN(/C(=N/c3ccccc3C)C(=C)CC(C)F)CC2)ccc1Nc1cc(F)cc(F)c1.[H][H]
InChIInChI=1S/C34H37F3N4.H2/c1-6-22(2)31-21-29(11-12-33(31)39-30-19-26(36)18-27(37)20-30)38-28-13-15-41(16-14-28)34(24(4)17-25(5)35)40-32-10-8-7-9-23(32)3;/h7-12,18-21,25,28,38-39H,1,4,13-17H2,2-3,5H3;1H/b40-34+;
InChIKeyGMTGGCLNTHFYSR-YHSSBXLNSA-N
XLogP9.36
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen 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 2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen?
The IUPAC name of 2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen (CID 177142842) is 2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen.
What is the SMILES notation for 2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen?
The canonical SMILES for 2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen is C=C=C(C)c1cc(NC2CCN(/C(=N/c3ccccc3C)C(=C)CC(C)F)CC2)ccc1Nc1cc(F)cc(F)c1.[H][H].
What is the InChIKey of 2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen?
The InChIKey is GMTGGCLNTHFYSR-YHSSBXLNSA-N. The full InChI is InChI=1S/C34H37F3N4.H2/c1-6-22(2)31-21-29(11-12-33(31)39-30-19-26(36)18-27(37)20-30)38-28-13-15-41(16-14-28)34(24(4)17-25(5)35)40-32-10-8-7-9-23(32)3;/h7-12,18-21,25,28,38-39H,1,4,13-17H2,2-3,5H3;1H/b40-34+;.
What are the key properties of 2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen?
2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen has a molecular weight of 560.71 g/mol, XLogP of 9.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-2,3-dien-2-yl-1-N-(3,5-difluorophenyl)-4-N-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]benzene-1,4-diamine;molecular hydrogen is sourced from PubChem (CID 177142842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).