(3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide

C17H17BrN4O3 — CID 29105857

IUPAC(3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)[C@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C17H17BrN4O3/c18-13-3-5-14(6-4-13)20-17(23)12-2-1-9-21(11-12)16-8-7-15(10-19-16)22(24)25/h3-8,10,12H,1-2,9,11H2,(H,20,23)/t12-/m0/s1
InChIKeyRTWQKIZXHKSFAD-LBPRGKRZSA-N
MW405.25 g/mol
LogP3.61
Rot. Bonds4

About (3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide

(3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide (PubChem CID 29105857) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is (3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide
PubChem CID29105857
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Name(3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)[C@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C17H17BrN4O3/c18-13-3-5-14(6-4-13)20-17(23)12-2-1-9-21(11-12)16-8-7-15(10-19-16)22(24)25/h3-8,10,12H,1-2,9,11H2,(H,20,23)/t12-/m0/s1
InChIKeyRTWQKIZXHKSFAD-LBPRGKRZSA-N
XLogP3.61
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3R)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide
CID 30994170
(3R)-1-(5-nitro-2-pyridinyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 29105207
(3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30866078
3-[methyl-[1-(5-nitro-2-pyridinyl)piperidine-3-carbonyl]amino]propanoic acid
CID 82033164
N-cyclopentyl-1-[5-(cyclopropanecarbonylamino)-2-pyridinyl]piperidine-3-carboxamide
CID 50842519
(3S)-1-(5-cyano-2-pyridinyl)-N-phenylpiperidine-3-carboxamide
CID 51928820
N-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121103992
[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 2859766
(3R)-N-phenyl-1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperidine-3-carboxamide
CID 51927782
N-(4-bromophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519264
(3S)-N-phenyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)piperidine-3-carboxamide
CID 51927781
1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea
CID 95275164

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide (CID 29105857) is (3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide is O=C(Nc1ccc(Br)cc1)[C@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of (3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide?
The InChIKey is RTWQKIZXHKSFAD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17BrN4O3/c18-13-3-5-14(6-4-13)20-17(23)12-2-1-9-21(11-12)16-8-7-15(10-19-16)22(24)25/h3-8,10,12H,1-2,9,11H2,(H,20,23)/t12-/m0/s1.
What are the key properties of (3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide?
(3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide has a molecular weight of 405.25 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 29105857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).