N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide

C23H29ClN4O2 — CID 118521862

IUPACN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ccc(Cl)cn3)c2)CC1
InChIInChI=1S/C23H29ClN4O2/c1-23(2,3)27-21(29)17-9-11-28(12-10-17)15-16-5-4-6-19(13-16)26-22(30)20-8-7-18(24)14-25-20/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyQJHYSOMCENSKJQ-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.11
Rot. Bonds5

About N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide

N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide (PubChem CID 118521862) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide
PubChem CID118521862
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC NameN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ccc(Cl)cn3)c2)CC1
InChIInChI=1S/C23H29ClN4O2/c1-23(2,3)27-21(29)17-9-11-28(12-10-17)15-16-5-4-6-19(13-16)26-22(30)20-8-7-18(24)14-25-20/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyQJHYSOMCENSKJQ-UHFFFAOYSA-N
XLogP4.11
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide (CID 118521862) is N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide is CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ccc(Cl)cn3)c2)CC1.
What is the InChIKey of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is QJHYSOMCENSKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-23(2,3)27-21(29)17-9-11-28(12-10-17)15-16-5-4-6-19(13-16)26-22(30)20-8-7-18(24)14-25-20/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide?
N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 428.96 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 118521862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).