(2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide

C34H51FN6O3 — CID 166846271

IUPAC(2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide
SMILESCCC(C)C(=O)c1cc(F)c(N2CCN(CC3CCN(/C(N)=C/C=C(\N)C(=O)NC4CCCCC4)CC3)CC2)cc1C(C)=O
InChIInChI=1S/C34H51FN6O3/c1-4-23(2)33(43)28-20-29(35)31(21-27(28)24(3)42)40-18-16-39(17-19-40)22-25-12-14-41(15-13-25)32(37)11-10-30(36)34(44)38-26-8-6-5-7-9-26/h10-11,20-21,23,25-26H,4-9,12-19,22,36-37H2,1-3H3,(H,38,44)/b30-10-,32-11+
InChIKeyOZXZFBBRBFFGFZ-IODKQXQTSA-N
MW610.82 g/mol
LogP4.18
Rot. Bonds11

About (2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide

(2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide (PubChem CID 166846271) has the molecular formula C34H51FN6O3 and a molecular weight of 610.82 g/mol. Its IUPAC name is (2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide
PubChem CID166846271
Molecular FormulaC34H51FN6O3
Molecular Weight610.82 g/mol
Exact Mass610.40
IUPAC Name(2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide
SMILESCCC(C)C(=O)c1cc(F)c(N2CCN(CC3CCN(/C(N)=C/C=C(\N)C(=O)NC4CCCCC4)CC3)CC2)cc1C(C)=O
InChIInChI=1S/C34H51FN6O3/c1-4-23(2)33(43)28-20-29(35)31(21-27(28)24(3)42)40-18-16-39(17-19-40)22-25-12-14-41(15-13-25)32(37)11-10-30(36)34(44)38-26-8-6-5-7-9-26/h10-11,20-21,23,25-26H,4-9,12-19,22,36-37H2,1-3H3,(H,38,44)/b30-10-,32-11+
InChIKeyOZXZFBBRBFFGFZ-IODKQXQTSA-N
XLogP4.18
TPSA125.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.82
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide?
The IUPAC name of (2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide (CID 166846271) is (2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide is CCC(C)C(=O)c1cc(F)c(N2CCN(CC3CCN(/C(N)=C/C=C(\N)C(=O)NC4CCCCC4)CC3)CC2)cc1C(C)=O.
What is the InChIKey of (2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide?
The InChIKey is OZXZFBBRBFFGFZ-IODKQXQTSA-N. The full InChI is InChI=1S/C34H51FN6O3/c1-4-23(2)33(43)28-20-29(35)31(21-27(28)24(3)42)40-18-16-39(17-19-40)22-25-12-14-41(15-13-25)32(37)11-10-30(36)34(44)38-26-8-6-5-7-9-26/h10-11,20-21,23,25-26H,4-9,12-19,22,36-37H2,1-3H3,(H,38,44)/b30-10-,32-11+.
What are the key properties of (2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide?
(2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide has a molecular weight of 610.82 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide is sourced from PubChem (CID 166846271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).