3-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide

C21H20ClFN4O — CID 91904813

IUPAC3-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
SMILESO=C(NC1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1cccc(Cl)c1
InChIInChI=1S/C21H20ClFN4O/c22-16-4-1-3-15(11-16)21(28)24-18-5-2-10-27(13-18)20-12-19(25-26-20)14-6-8-17(23)9-7-14/h1,3-4,6-9,11-12,18H,2,5,10,13H2,(H,24,28)(H,25,26)
InChIKeyJUJVHQPNLZGXMY-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.27
Rot. Bonds4

About 3-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide

3-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide (PubChem CID 91904813) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 3-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
PubChem CID91904813
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name3-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
SMILESO=C(NC1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1cccc(Cl)c1
InChIInChI=1S/C21H20ClFN4O/c22-16-4-1-3-15(11-16)21(28)24-18-5-2-10-27(13-18)20-12-19(25-26-20)14-6-8-17(23)9-7-14/h1,3-4,6-9,11-12,18H,2,5,10,13H2,(H,24,28)(H,25,26)
InChIKeyJUJVHQPNLZGXMY-UHFFFAOYSA-N
XLogP4.27
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The IUPAC name of 3-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide (CID 91904813) is 3-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The canonical SMILES for 3-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide is O=C(NC1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The InChIKey is JUJVHQPNLZGXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c22-16-4-1-3-15(11-16)21(28)24-18-5-2-10-27(13-18)20-12-19(25-26-20)14-6-8-17(23)9-7-14/h1,3-4,6-9,11-12,18H,2,5,10,13H2,(H,24,28)(H,25,26).
What are the key properties of 3-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
3-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide has a molecular weight of 398.87 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 91904813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).