N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide

C35H44N4O — CID 11628017

IUPACN-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3cccc(C#N)c3)cc2)C2CCN(CCC(C)C)CC2)nc1
InChIInChI=1S/C35H44N4O/c1-4-5-6-8-28-13-16-34(37-25-28)35(40)39(33-18-21-38(22-19-33)20-17-27(2)3)26-29-11-14-31(15-12-29)32-10-7-9-30(23-32)24-36/h7,9-16,23,25,27,33H,4-6,8,17-22,26H2,1-3H3
InChIKeyUVYCKLRLSWSECI-UHFFFAOYSA-N
MW536.76 g/mol
LogP7.51
Rot. Bonds12

About N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide

N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide (PubChem CID 11628017) has the molecular formula C35H44N4O and a molecular weight of 536.76 g/mol. Its IUPAC name is N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
PubChem CID11628017
Molecular FormulaC35H44N4O
Molecular Weight536.76 g/mol
Exact Mass536.35
IUPAC NameN-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3cccc(C#N)c3)cc2)C2CCN(CCC(C)C)CC2)nc1
InChIInChI=1S/C35H44N4O/c1-4-5-6-8-28-13-16-34(37-25-28)35(40)39(33-18-21-38(22-19-33)20-17-27(2)3)26-29-11-14-31(15-12-29)32-10-7-9-30(23-32)24-36/h7,9-16,23,25,27,33H,4-6,8,17-22,26H2,1-3H3
InChIKeyUVYCKLRLSWSECI-UHFFFAOYSA-N
XLogP7.51
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?
The IUPAC name of N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide (CID 11628017) is N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide.
What is the SMILES notation for N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?
The canonical SMILES for N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3cccc(C#N)c3)cc2)C2CCN(CCC(C)C)CC2)nc1.
What is the InChIKey of N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?
The InChIKey is UVYCKLRLSWSECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O/c1-4-5-6-8-28-13-16-34(37-25-28)35(40)39(33-18-21-38(22-19-33)20-17-27(2)3)26-29-11-14-31(15-12-29)32-10-7-9-30(23-32)24-36/h7,9-16,23,25,27,33H,4-6,8,17-22,26H2,1-3H3.
What are the key properties of N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?
N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide has a molecular weight of 536.76 g/mol, XLogP of 7.51, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide is sourced from PubChem (CID 11628017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).