1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

C26H33N3O3 — CID 55690688

IUPAC1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1
InChIInChI=1S/C26H33N3O3/c1-19(2)16-20-5-7-22(8-6-20)24(30)9-10-25(31)29-14-11-23(12-15-29)26(32)28-18-21-4-3-13-27-17-21/h3-8,13,17,19,23H,9-12,14-16,18H2,1-2H3,(H,28,32)
InChIKeySLAYZMRNQYGHNU-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.80
Rot. Bonds9

About 1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 55690688) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
PubChem CID55690688
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1
InChIInChI=1S/C26H33N3O3/c1-19(2)16-20-5-7-22(8-6-20)24(30)9-10-25(31)29-14-11-23(12-15-29)26(32)28-18-21-4-3-13-27-17-21/h3-8,13,17,19,23H,9-12,14-16,18H2,1-2H3,(H,28,32)
InChIKeySLAYZMRNQYGHNU-UHFFFAOYSA-N
XLogP3.80
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 796244
4-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 71166492
1-[1-(3-methylpentanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 45230403
1-(2-cyclopentyloxyacetyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 60506587
3-[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 25289998
4-N-benzyl-1-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 86911861
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689728
1-[2-(2-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 46600585
1-(3,4-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 46412193
1-(1-propan-2-ylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 31042688
1-[1-[(2R)-4-methylpentan-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 31017449
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (CID 55690688) is 1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is CC(C)Cc1ccc(C(=O)CCC(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The InChIKey is SLAYZMRNQYGHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-19(2)16-20-5-7-22(8-6-20)24(30)9-10-25(31)29-14-11-23(12-15-29)26(32)28-18-21-4-3-13-27-17-21/h3-8,13,17,19,23H,9-12,14-16,18H2,1-2H3,(H,28,32).
What are the key properties of 1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 55690688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).