N-[2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide

C20H24ClFN4O2 — CID 24790111

IUPACN-[2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H24ClFN4O2/c1-13(2)11-19(27)24-18-5-8-23-26(18)15-6-9-25(10-7-15)20(28)16-4-3-14(22)12-17(16)21/h3-5,8,12-13,15H,6-7,9-11H2,1-2H3,(H,24,27)
InChIKeyURLJSYDSANULMV-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.14
Rot. Bonds5

About N-[2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide

N-[2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide (PubChem CID 24790111) has the molecular formula C20H24ClFN4O2 and a molecular weight of 406.89 g/mol. Its IUPAC name is N-[2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
PubChem CID24790111
Molecular FormulaC20H24ClFN4O2
Molecular Weight406.89 g/mol
Exact Mass406.16
IUPAC NameN-[2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H24ClFN4O2/c1-13(2)11-19(27)24-18-5-8-23-26(18)15-6-9-25(10-7-15)20(28)16-4-3-14(22)12-17(16)21/h3-5,8,12-13,15H,6-7,9-11H2,1-2H3,(H,24,27)
InChIKeyURLJSYDSANULMV-UHFFFAOYSA-N
XLogP4.14
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The IUPAC name of N-[2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide (CID 24790111) is N-[2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The canonical SMILES for N-[2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of N-[2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The InChIKey is URLJSYDSANULMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O2/c1-13(2)11-19(27)24-18-5-8-23-26(18)15-6-9-25(10-7-15)20(28)16-4-3-14(22)12-17(16)21/h3-5,8,12-13,15H,6-7,9-11H2,1-2H3,(H,24,27).
What are the key properties of N-[2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
N-[2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide has a molecular weight of 406.89 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide is sourced from PubChem (CID 24790111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).