1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide

C22H21N5O3 — CID 134009397

IUPAC1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide
SMILESO=C(Nc1cnc(-c2ccccc2)nc1)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H21N5O3/c28-22(25-18-14-23-21(24-15-18)16-6-2-1-3-7-16)17-10-12-26(13-11-17)19-8-4-5-9-20(19)27(29)30/h1-9,14-15,17H,10-13H2,(H,25,28)
InChIKeyFSMCQCUNRNGTAY-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.91
Rot. Bonds5

About 1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide

1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide (PubChem CID 134009397) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide
PubChem CID134009397
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide
SMILESO=C(Nc1cnc(-c2ccccc2)nc1)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H21N5O3/c28-22(25-18-14-23-21(24-15-18)16-6-2-1-3-7-16)17-10-12-26(13-11-17)19-8-4-5-9-20(19)27(29)30/h1-9,14-15,17H,10-13H2,(H,25,28)
InChIKeyFSMCQCUNRNGTAY-UHFFFAOYSA-N
XLogP3.91
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.91
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'}

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Related Compounds

N-(4-carbamoylphenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9431636
N-(4-iodophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 17494985
N-(3-acetamidophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26114451
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 39280111
N-(3-methyl-2-pyridinyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 35031896
1-(2-nitrophenyl)-N-quinolin-2-ylpiperidine-4-carboxamide
CID 55367657
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
N-(2-anilino-2-oxoethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55836642
1-(2-nitrophenyl)-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide
CID 26358381
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
1-(2-nitrophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide
CID 38961699
N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 41283279

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide (CID 134009397) is 1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide is O=C(Nc1cnc(-c2ccccc2)nc1)C1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide?
The InChIKey is FSMCQCUNRNGTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-22(25-18-14-23-21(24-15-18)16-6-2-1-3-7-16)17-10-12-26(13-11-17)19-8-4-5-9-20(19)27(29)30/h1-9,14-15,17H,10-13H2,(H,25,28).
What are the key properties of 1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide?
1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 134009397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).