N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide

C22H20ClN5O3 — CID 90519386

IUPACN-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CCCN(c2cc(-c3ccccc3)ncn2)C1
InChIInChI=1S/C22H20ClN5O3/c23-18-9-8-17(11-20(18)28(30)31)26-22(29)16-7-4-10-27(13-16)21-12-19(24-14-25-21)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,14,16H,4,7,10,13H2,(H,26,29)
InChIKeyGGYGYDHHHPZMHJ-UHFFFAOYSA-N
MW437.89 g/mol
LogP4.56
Rot. Bonds5

About N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide

N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 90519386) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID90519386
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC NameN-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CCCN(c2cc(-c3ccccc3)ncn2)C1
InChIInChI=1S/C22H20ClN5O3/c23-18-9-8-17(11-20(18)28(30)31)26-22(29)16-7-4-10-27(13-16)21-12-19(24-14-25-21)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,14,16H,4,7,10,13H2,(H,26,29)
InChIKeyGGYGYDHHHPZMHJ-UHFFFAOYSA-N
XLogP4.56
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519239
N-(4-bromophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519264
N-(2,5-dichlorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519275
1-(6-phenylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 90519234
N-(2,4-dichlorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519285
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519241
N-(4-anilinophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519895
N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519401
N-(5-chloro-2-methoxyphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519286
N-(4-methyl-2-pyridinyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519369
(3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30866078
N-(3,4-dimethoxyphenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519727

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide (CID 90519386) is N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CCCN(c2cc(-c3ccccc3)ncn2)C1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is GGYGYDHHHPZMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c23-18-9-8-17(11-20(18)28(30)31)26-22(29)16-7-4-10-27(13-16)21-12-19(24-14-25-21)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,14,16H,4,7,10,13H2,(H,26,29).
What are the key properties of N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 437.89 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90519386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).