N-(4-chlorophenyl)-5,5-difluoro-1-(3-pyrimidin-2-ylbenzoyl)piperidine-3-carboxamide

C23H19ClF2N4O2 — CID 121317934

IUPACN-(4-chlorophenyl)-5,5-difluoro-1-(3-pyrimidin-2-ylbenzoyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3ncccn3)c2)CC(F)(F)C1
InChIInChI=1S/C23H19ClF2N4O2/c24-18-5-7-19(8-6-18)29-21(31)17-12-23(25,26)14-30(13-17)22(32)16-4-1-3-15(11-16)20-27-9-2-10-28-20/h1-11,17H,12-14H2,(H,29,31)
InChIKeyQDXUOYATZLMXIT-UHFFFAOYSA-N
MW456.88 g/mol
LogP4.53
Rot. Bonds4

About N-(4-chlorophenyl)-5,5-difluoro-1-(3-pyrimidin-2-ylbenzoyl)piperidine-3-carboxamide

N-(4-chlorophenyl)-5,5-difluoro-1-(3-pyrimidin-2-ylbenzoyl)piperidine-3-carboxamide (PubChem CID 121317934) has the molecular formula C23H19ClF2N4O2 and a molecular weight of 456.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5,5-difluoro-1-(3-pyrimidin-2-ylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5,5-difluoro-1-(3-pyrimidin-2-ylbenzoyl)piperidine-3-carboxamide
PubChem CID121317934
Molecular FormulaC23H19ClF2N4O2
Molecular Weight456.88 g/mol
Exact Mass456.12
IUPAC NameN-(4-chlorophenyl)-5,5-difluoro-1-(3-pyrimidin-2-ylbenzoyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3ncccn3)c2)CC(F)(F)C1
InChIInChI=1S/C23H19ClF2N4O2/c24-18-5-7-19(8-6-18)29-21(31)17-12-23(25,26)14-30(13-17)22(32)16-4-1-3-15(11-16)20-27-9-2-10-28-20/h1-11,17H,12-14H2,(H,29,31)
InChIKeyQDXUOYATZLMXIT-UHFFFAOYSA-N
XLogP4.53
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5,5-difluoro-1-(3-pyrimidin-2-ylbenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5,5-difluoro-1-(3-pyrimidin-2-ylbenzoyl)piperidine-3-carboxamide (CID 121317934) is N-(4-chlorophenyl)-5,5-difluoro-1-(3-pyrimidin-2-ylbenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5,5-difluoro-1-(3-pyrimidin-2-ylbenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5,5-difluoro-1-(3-pyrimidin-2-ylbenzoyl)piperidine-3-carboxamide is O=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3ncccn3)c2)CC(F)(F)C1.
What is the InChIKey of N-(4-chlorophenyl)-5,5-difluoro-1-(3-pyrimidin-2-ylbenzoyl)piperidine-3-carboxamide?
The InChIKey is QDXUOYATZLMXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O2/c24-18-5-7-19(8-6-18)29-21(31)17-12-23(25,26)14-30(13-17)22(32)16-4-1-3-15(11-16)20-27-9-2-10-28-20/h1-11,17H,12-14H2,(H,29,31).
What are the key properties of N-(4-chlorophenyl)-5,5-difluoro-1-(3-pyrimidin-2-ylbenzoyl)piperidine-3-carboxamide?
N-(4-chlorophenyl)-5,5-difluoro-1-(3-pyrimidin-2-ylbenzoyl)piperidine-3-carboxamide has a molecular weight of 456.88 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5,5-difluoro-1-(3-pyrimidin-2-ylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 121317934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).