4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide

C26H23FN4O2 — CID 175859736

IUPAC4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide
SMILESCOC1(c2ccccc2F)C(c2ccc[nH]2)=CC(C(N)=O)=C(c2ccc[nH]2)C1c1ccc[nH]1
InChIInChI=1S/C26H23FN4O2/c1-33-26(17-7-2-3-8-19(17)27)18(20-9-4-12-29-20)15-16(25(28)32)23(21-10-5-13-30-21)24(26)22-11-6-14-31-22/h2-15,24,29-31H,1H3,(H2,28,32)
InChIKeyBEIFINKOSFCICD-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.47
Rot. Bonds6

About 4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide

4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 175859736) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID175859736
Molecular FormulaC26H23FN4O2
Molecular Weight442.49 g/mol
Exact Mass442.18
IUPAC Name4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide
SMILESCOC1(c2ccccc2F)C(c2ccc[nH]2)=CC(C(N)=O)=C(c2ccc[nH]2)C1c1ccc[nH]1
InChIInChI=1S/C26H23FN4O2/c1-33-26(17-7-2-3-8-19(17)27)18(20-9-4-12-29-20)15-16(25(28)32)23(21-10-5-13-30-21)24(26)22-11-6-14-31-22/h2-15,24,29-31H,1H3,(H2,28,32)
InChIKeyBEIFINKOSFCICD-UHFFFAOYSA-N
XLogP4.47
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide (CID 175859736) is 4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide is COC1(c2ccccc2F)C(c2ccc[nH]2)=CC(C(N)=O)=C(c2ccc[nH]2)C1c1ccc[nH]1.
What is the InChIKey of 4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is BEIFINKOSFCICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2/c1-33-26(17-7-2-3-8-19(17)27)18(20-9-4-12-29-20)15-16(25(28)32)23(21-10-5-13-30-21)24(26)22-11-6-14-31-22/h2-15,24,29-31H,1H3,(H2,28,32).
What are the key properties of 4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide?
4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 442.49 g/mol, XLogP of 4.47, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 175859736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).