N-[(5Z)-5-(5-butan-2-yl-1,2,4-triazol-1-yl)-7-(difluoromethyl)-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]octa-5,7-dienyl]formamide

C22H31F2N5O2 — CID 155441607

IUPACN-[(5Z)-5-(5-butan-2-yl-1,2,4-triazol-1-yl)-7-(difluoromethyl)-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]octa-5,7-dienyl]formamide
SMILESC=C(/C=C(/C(Cc1cc(C)no1)C(C)CCNC=O)n1ncnc1C(C)CC)C(F)F
InChIInChI=1S/C22H31F2N5O2/c1-6-14(2)22-26-12-27-29(22)20(9-16(4)21(23)24)19(15(3)7-8-25-13-30)11-18-10-17(5)28-31-18/h9-10,12-15,19,21H,4,6-8,11H2,1-3,5H3,(H,25,30)/b20-9-
InChIKeyWNXMAOSAFYOLFD-UKWGHVSLSA-N
MW435.52 g/mol
LogP4.38
Rot. Bonds13

About N-[(5Z)-5-(5-butan-2-yl-1,2,4-triazol-1-yl)-7-(difluoromethyl)-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]octa-5,7-dienyl]formamide

N-[(5Z)-5-(5-butan-2-yl-1,2,4-triazol-1-yl)-7-(difluoromethyl)-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]octa-5,7-dienyl]formamide (PubChem CID 155441607) has the molecular formula C22H31F2N5O2 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[(5Z)-5-(5-butan-2-yl-1,2,4-triazol-1-yl)-7-(difluoromethyl)-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]octa-5,7-dienyl]formamide.

Molecular Properties

Compound NameN-[(5Z)-5-(5-butan-2-yl-1,2,4-triazol-1-yl)-7-(difluoromethyl)-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]octa-5,7-dienyl]formamide
PubChem CID155441607
Molecular FormulaC22H31F2N5O2
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC NameN-[(5Z)-5-(5-butan-2-yl-1,2,4-triazol-1-yl)-7-(difluoromethyl)-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]octa-5,7-dienyl]formamide
SMILESC=C(/C=C(/C(Cc1cc(C)no1)C(C)CCNC=O)n1ncnc1C(C)CC)C(F)F
InChIInChI=1S/C22H31F2N5O2/c1-6-14(2)22-26-12-27-29(22)20(9-16(4)21(23)24)19(15(3)7-8-25-13-30)11-18-10-17(5)28-31-18/h9-10,12-15,19,21H,4,6-8,11H2,1-3,5H3,(H,25,30)/b20-9-
InChIKeyWNXMAOSAFYOLFD-UKWGHVSLSA-N
XLogP4.38
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-(5-butan-2-yl-1,2,4-triazol-1-yl)-7-(difluoromethyl)-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]octa-5,7-dienyl]formamide?
The IUPAC name of N-[(5Z)-5-(5-butan-2-yl-1,2,4-triazol-1-yl)-7-(difluoromethyl)-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]octa-5,7-dienyl]formamide (CID 155441607) is N-[(5Z)-5-(5-butan-2-yl-1,2,4-triazol-1-yl)-7-(difluoromethyl)-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]octa-5,7-dienyl]formamide.
What is the SMILES notation for N-[(5Z)-5-(5-butan-2-yl-1,2,4-triazol-1-yl)-7-(difluoromethyl)-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]octa-5,7-dienyl]formamide?
The canonical SMILES for N-[(5Z)-5-(5-butan-2-yl-1,2,4-triazol-1-yl)-7-(difluoromethyl)-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]octa-5,7-dienyl]formamide is C=C(/C=C(/C(Cc1cc(C)no1)C(C)CCNC=O)n1ncnc1C(C)CC)C(F)F.
What is the InChIKey of N-[(5Z)-5-(5-butan-2-yl-1,2,4-triazol-1-yl)-7-(difluoromethyl)-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]octa-5,7-dienyl]formamide?
The InChIKey is WNXMAOSAFYOLFD-UKWGHVSLSA-N. The full InChI is InChI=1S/C22H31F2N5O2/c1-6-14(2)22-26-12-27-29(22)20(9-16(4)21(23)24)19(15(3)7-8-25-13-30)11-18-10-17(5)28-31-18/h9-10,12-15,19,21H,4,6-8,11H2,1-3,5H3,(H,25,30)/b20-9-.
What are the key properties of N-[(5Z)-5-(5-butan-2-yl-1,2,4-triazol-1-yl)-7-(difluoromethyl)-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]octa-5,7-dienyl]formamide?
N-[(5Z)-5-(5-butan-2-yl-1,2,4-triazol-1-yl)-7-(difluoromethyl)-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]octa-5,7-dienyl]formamide has a molecular weight of 435.52 g/mol, XLogP of 4.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-(5-butan-2-yl-1,2,4-triazol-1-yl)-7-(difluoromethyl)-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]octa-5,7-dienyl]formamide is sourced from PubChem (CID 155441607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).