N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide

C26H27ClN4O2 — CID 155228058

IUPACN-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide
SMILESCc1c(C=C2CCN(C(=O)C3CCCC3)CC2)cc(Cl)cc1NC(=O)c1cncc(C#N)c1
InChIInChI=1S/C26H27ClN4O2/c1-17-21(10-18-6-8-31(9-7-18)26(33)20-4-2-3-5-20)12-23(27)13-24(17)30-25(32)22-11-19(14-28)15-29-16-22/h10-13,15-16,20H,2-9H2,1H3,(H,30,32)
InChIKeyVLPCWMVUUIODMG-UHFFFAOYSA-N
MW462.98 g/mol
LogP5.36
Rot. Bonds4

About N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide

N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide (PubChem CID 155228058) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide
PubChem CID155228058
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC NameN-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide
SMILESCc1c(C=C2CCN(C(=O)C3CCCC3)CC2)cc(Cl)cc1NC(=O)c1cncc(C#N)c1
InChIInChI=1S/C26H27ClN4O2/c1-17-21(10-18-6-8-31(9-7-18)26(33)20-4-2-3-5-20)12-23(27)13-24(17)30-25(32)22-11-19(14-28)15-29-16-22/h10-13,15-16,20H,2-9H2,1H3,(H,30,32)
InChIKeyVLPCWMVUUIODMG-UHFFFAOYSA-N
XLogP5.36
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide?
The IUPAC name of N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide (CID 155228058) is N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide?
The canonical SMILES for N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide is Cc1c(C=C2CCN(C(=O)C3CCCC3)CC2)cc(Cl)cc1NC(=O)c1cncc(C#N)c1.
What is the InChIKey of N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide?
The InChIKey is VLPCWMVUUIODMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-17-21(10-18-6-8-31(9-7-18)26(33)20-4-2-3-5-20)12-23(27)13-24(17)30-25(32)22-11-19(14-28)15-29-16-22/h10-13,15-16,20H,2-9H2,1H3,(H,30,32).
What are the key properties of N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide?
N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide has a molecular weight of 462.98 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide is sourced from PubChem (CID 155228058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).