5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine

C29H42F4N4 — CID 155708685

IUPAC5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine
SMILESC/C=C(F)\C=C/CC1CCN(C(=C(/C)F)/C(F)=C\CN2CCC[C@@H]2C2=CC(C)(NC)C(N)C=C2F)CC1
InChIInChI=1S/C29H42F4N4/c1-5-22(31)9-6-8-21-11-15-37(16-12-21)28(20(2)30)24(32)13-17-36-14-7-10-26(36)23-19-29(3,35-4)27(34)18-25(23)33/h5-6,9,13,18-19,21,26-27,35H,7-8,10-12,14-17,34H2,1-4H3/b9-6-,22-5+,24-13+,28-20-/t26-,27?,29?/m1/s1
InChIKeyVXHUDXKRRJZDEW-YTHGSYHBSA-N
MW522.68 g/mol
LogP6.14
Rot. Bonds9

About 5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine

5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine (PubChem CID 155708685) has the molecular formula C29H42F4N4 and a molecular weight of 522.68 g/mol. Its IUPAC name is 5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine
PubChem CID155708685
Molecular FormulaC29H42F4N4
Molecular Weight522.68 g/mol
Exact Mass522.33
IUPAC Name5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine
SMILESC/C=C(F)\C=C/CC1CCN(C(=C(/C)F)/C(F)=C\CN2CCC[C@@H]2C2=CC(C)(NC)C(N)C=C2F)CC1
InChIInChI=1S/C29H42F4N4/c1-5-22(31)9-6-8-21-11-15-37(16-12-21)28(20(2)30)24(32)13-17-36-14-7-10-26(36)23-19-29(3,35-4)27(34)18-25(23)33/h5-6,9,13,18-19,21,26-27,35H,7-8,10-12,14-17,34H2,1-4H3/b9-6-,22-5+,24-13+,28-20-/t26-,27?,29?/m1/s1
InChIKeyVXHUDXKRRJZDEW-YTHGSYHBSA-N
XLogP6.14
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine with MolForge

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Related Compounds

1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine
CID 166885654
2-[(3Z)-3-[(Z)-but-2-enylidene]-5-[(5Z)-5-[(Z)-3-fluoroprop-1-enyl]octa-5,7-dienyl]-2-methylidene-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,2-c]pyridin-1-yl]-N-methylethanamine
CID 144268643
2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine
CID 155719271
5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine;ethane;prop-1-ene;hydroiodide
CID 155708684
4-[4-(aminomethyl)piperidin-1-yl]-2-methyl-1-[(1E)-2-methylhexa-1,5-dienyl]-N-[1-[1-methyl-2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-2,3-dihydropyrrol-5-yl]ethenyl]-2H-pyridin-5-amine
CID 167066038

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine (CID 155708685) is 5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine is C/C=C(F)\C=C/CC1CCN(C(=C(/C)F)/C(F)=C\CN2CCC[C@@H]2C2=CC(C)(NC)C(N)C=C2F)CC1.
What is the InChIKey of 5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine?
The InChIKey is VXHUDXKRRJZDEW-YTHGSYHBSA-N. The full InChI is InChI=1S/C29H42F4N4/c1-5-22(31)9-6-8-21-11-15-37(16-12-21)28(20(2)30)24(32)13-17-36-14-7-10-26(36)23-19-29(3,35-4)27(34)18-25(23)33/h5-6,9,13,18-19,21,26-27,35H,7-8,10-12,14-17,34H2,1-4H3/b9-6-,22-5+,24-13+,28-20-/t26-,27?,29?/m1/s1.
What are the key properties of 5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine?
5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine has a molecular weight of 522.68 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 155708685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).