N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide

C35H46N4O2 — CID 11519680

IUPACN-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(NC(=O)c3cccnc3)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIInChI=1S/C35H46N4O2/c1-4-5-6-8-28-10-14-30(15-11-28)35(41)39(33-19-23-38(24-20-33)22-18-27(2)3)26-29-12-16-32(17-13-29)37-34(40)31-9-7-21-36-25-31/h7,9-17,21,25,27,33H,4-6,8,18-20,22-24,26H2,1-3H3,(H,37,40)
InChIKeyHWXMKXNSECYMSP-UHFFFAOYSA-N
MW554.78 g/mol
LogP7.22
Rot. Bonds13

About N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide

N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 11519680) has the molecular formula C35H46N4O2 and a molecular weight of 554.78 g/mol. Its IUPAC name is N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
PubChem CID11519680
Molecular FormulaC35H46N4O2
Molecular Weight554.78 g/mol
Exact Mass554.36
IUPAC NameN-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(NC(=O)c3cccnc3)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIInChI=1S/C35H46N4O2/c1-4-5-6-8-28-10-14-30(15-11-28)35(41)39(33-19-23-38(24-20-33)22-18-27(2)3)26-29-12-16-32(17-13-29)37-34(40)31-9-7-21-36-25-31/h7,9-17,21,25,27,33H,4-6,8,18-20,22-24,26H2,1-3H3,(H,37,40)
InChIKeyHWXMKXNSECYMSP-UHFFFAOYSA-N
XLogP7.22
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 57.22
H-Bond Donors ≤ 51
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-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide (CID 11519680) is N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide is CCCCCc1ccc(C(=O)N(Cc2ccc(NC(=O)c3cccnc3)cc2)C2CCN(CCC(C)C)CC2)cc1.
What is the InChIKey of N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is HWXMKXNSECYMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O2/c1-4-5-6-8-28-10-14-30(15-11-28)35(41)39(33-19-23-38(24-20-33)22-18-27(2)3)26-29-12-16-32(17-13-29)37-34(40)31-9-7-21-36-25-31/h7,9-17,21,25,27,33H,4-6,8,18-20,22-24,26H2,1-3H3,(H,37,40).
What are the key properties of N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide?
N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 554.78 g/mol, XLogP of 7.22, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11519680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).