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

C34H55F4IN4 — CID 155708684

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;ethane;prop-1-ene;hydroiodide
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.C=CC.CC.I
InChIInChI=1S/C29H42F4N4.C3H6.C2H6.HI/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;1-3-2;1-2;/h5-6,9,13,18-19,21,26-27,35H,7-8,10-12,14-17,34H2,1-4H3;3H,1H2,2H3;1-2H3;1H/b9-6-,22-5+,24-13+,28-20-;;;/t26-,27?,29?;;;/m1.../s1
InChIKeyUFTOTOASTKRUGR-AEGDYKTOSA-N
MW722.74 g/mol
LogP8.97
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;ethane;prop-1-ene;hydroiodide

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 (PubChem CID 155708684) has the molecular formula C34H55F4IN4 and a molecular weight of 722.74 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;ethane;prop-1-ene;hydroiodide.

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;ethane;prop-1-ene;hydroiodide
PubChem CID155708684
Molecular FormulaC34H55F4IN4
Molecular Weight722.74 g/mol
Exact Mass722.34
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;ethane;prop-1-ene;hydroiodide
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.C=CC.CC.I
InChIInChI=1S/C29H42F4N4.C3H6.C2H6.HI/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;1-3-2;1-2;/h5-6,9,13,18-19,21,26-27,35H,7-8,10-12,14-17,34H2,1-4H3;3H,1H2,2H3;1-2H3;1H/b9-6-,22-5+,24-13+,28-20-;;;/t26-,27?,29?;;;/m1.../s1
InChIKeyUFTOTOASTKRUGR-AEGDYKTOSA-N
XLogP8.97
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.74
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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;ethane;prop-1-ene;hydroiodide?
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;ethane;prop-1-ene;hydroiodide (CID 155708684) 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;ethane;prop-1-ene;hydroiodide.
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;ethane;prop-1-ene;hydroiodide?
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;ethane;prop-1-ene;hydroiodide 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.C=CC.CC.I.
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;ethane;prop-1-ene;hydroiodide?
The InChIKey is UFTOTOASTKRUGR-AEGDYKTOSA-N. The full InChI is InChI=1S/C29H42F4N4.C3H6.C2H6.HI/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;1-3-2;1-2;/h5-6,9,13,18-19,21,26-27,35H,7-8,10-12,14-17,34H2,1-4H3;3H,1H2,2H3;1-2H3;1H/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;ethane;prop-1-ene;hydroiodide?
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 has a molecular weight of 722.74 g/mol, XLogP of 8.97, 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;ethane;prop-1-ene;hydroiodide is sourced from PubChem (CID 155708684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).