3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-4-methyl-N-[(2E,4E)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)hepta-2,4-dienyl]benzamide;ethane

C31H41F3N6O — CID 145022654

IUPAC3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-4-methyl-N-[(2E,4E)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)hepta-2,4-dienyl]benzamide;ethane
SMILESCC.CC/C(=C\C(=C/CNC(=O)c1ccc(C)c(C#C/C(N)=C/C=C(\N)NC(C)C)c1)n1cnc(C)c1)C(F)(F)F
InChIInChI=1S/C29H35F3N6O.C2H6/c1-6-24(29(30,31)32)16-26(38-17-21(5)36-18-38)13-14-35-28(39)23-8-7-20(4)22(15-23)9-10-25(33)11-12-27(34)37-19(2)3;1-2/h7-8,11-13,15-19,37H,6,14,33-34H2,1-5H3,(H,35,39);1-2H3/b24-16+,25-11-,26-13+,27-12+;
InChIKeyXJOXOKSALKWDPL-HYNSOPPASA-N
MW570.70 g/mol
LogP5.69
Rot. Bonds9

About 3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-4-methyl-N-[(2E,4E)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)hepta-2,4-dienyl]benzamide;ethane

3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-4-methyl-N-[(2E,4E)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)hepta-2,4-dienyl]benzamide;ethane (PubChem CID 145022654) has the molecular formula C31H41F3N6O and a molecular weight of 570.70 g/mol. Its IUPAC name is 3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-4-methyl-N-[(2E,4E)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)hepta-2,4-dienyl]benzamide;ethane.

Molecular Properties

Compound Name3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-4-methyl-N-[(2E,4E)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)hepta-2,4-dienyl]benzamide;ethane
PubChem CID145022654
Molecular FormulaC31H41F3N6O
Molecular Weight570.70 g/mol
Exact Mass570.33
IUPAC Name3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-4-methyl-N-[(2E,4E)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)hepta-2,4-dienyl]benzamide;ethane
SMILESCC.CC/C(=C\C(=C/CNC(=O)c1ccc(C)c(C#C/C(N)=C/C=C(\N)NC(C)C)c1)n1cnc(C)c1)C(F)(F)F
InChIInChI=1S/C29H35F3N6O.C2H6/c1-6-24(29(30,31)32)16-26(38-17-21(5)36-18-38)13-14-35-28(39)23-8-7-20(4)22(15-23)9-10-25(33)11-12-27(34)37-19(2)3;1-2/h7-8,11-13,15-19,37H,6,14,33-34H2,1-5H3,(H,35,39);1-2H3/b24-16+,25-11-,26-13+,27-12+;
InChIKeyXJOXOKSALKWDPL-HYNSOPPASA-N
XLogP5.69
TPSA110.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 146293329
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CID 81475974
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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-4-methyl-N-[(2E,4E)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)hepta-2,4-dienyl]benzamide;ethane?
The IUPAC name of 3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-4-methyl-N-[(2E,4E)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)hepta-2,4-dienyl]benzamide;ethane (CID 145022654) is 3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-4-methyl-N-[(2E,4E)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)hepta-2,4-dienyl]benzamide;ethane.
What is the SMILES notation for 3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-4-methyl-N-[(2E,4E)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)hepta-2,4-dienyl]benzamide;ethane?
The canonical SMILES for 3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-4-methyl-N-[(2E,4E)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)hepta-2,4-dienyl]benzamide;ethane is CC.CC/C(=C\C(=C/CNC(=O)c1ccc(C)c(C#C/C(N)=C/C=C(\N)NC(C)C)c1)n1cnc(C)c1)C(F)(F)F.
What is the InChIKey of 3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-4-methyl-N-[(2E,4E)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)hepta-2,4-dienyl]benzamide;ethane?
The InChIKey is XJOXOKSALKWDPL-HYNSOPPASA-N. The full InChI is InChI=1S/C29H35F3N6O.C2H6/c1-6-24(29(30,31)32)16-26(38-17-21(5)36-18-38)13-14-35-28(39)23-8-7-20(4)22(15-23)9-10-25(33)11-12-27(34)37-19(2)3;1-2/h7-8,11-13,15-19,37H,6,14,33-34H2,1-5H3,(H,35,39);1-2H3/b24-16+,25-11-,26-13+,27-12+;.
What are the key properties of 3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-4-methyl-N-[(2E,4E)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)hepta-2,4-dienyl]benzamide;ethane?
3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-4-methyl-N-[(2E,4E)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)hepta-2,4-dienyl]benzamide;ethane has a molecular weight of 570.70 g/mol, XLogP of 5.69, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-4-methyl-N-[(2E,4E)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)hepta-2,4-dienyl]benzamide;ethane is sourced from PubChem (CID 145022654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).