2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

C22H20ClFN4O2S — CID 46084331

IUPAC2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1cccs1)c1cccnc1N1CCN(C(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C22H20ClFN4O2S/c23-15-5-6-17(19(24)13-15)22(30)28-10-8-27(9-11-28)20-18(4-1-7-25-20)21(29)26-14-16-3-2-12-31-16/h1-7,12-13H,8-11,14H2,(H,26,29)
InChIKeyHAPLKQISWZUTKP-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.83
Rot. Bonds5

About 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 46084331) has the molecular formula C22H20ClFN4O2S and a molecular weight of 458.95 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
PubChem CID46084331
Molecular FormulaC22H20ClFN4O2S
Molecular Weight458.95 g/mol
Exact Mass458.10
IUPAC Name2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1cccs1)c1cccnc1N1CCN(C(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C22H20ClFN4O2S/c23-15-5-6-17(19(24)13-15)22(30)28-10-8-27(9-11-28)20-18(4-1-7-25-20)21(29)26-14-16-3-2-12-31-16/h1-7,12-13H,8-11,14H2,(H,26,29)
InChIKeyHAPLKQISWZUTKP-UHFFFAOYSA-N
XLogP3.83
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (CID 46084331) is 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is O=C(NCc1cccs1)c1cccnc1N1CCN(C(=O)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is HAPLKQISWZUTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2S/c23-15-5-6-17(19(24)13-15)22(30)28-10-8-27(9-11-28)20-18(4-1-7-25-20)21(29)26-14-16-3-2-12-31-16/h1-7,12-13H,8-11,14H2,(H,26,29).
What are the key properties of 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46084331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).