1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide

C20H18Br2N6O2 — CID 166373996

IUPAC1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1cccc(-c2nn[nH]n2)c1)C1CCN(C(=O)c2cccc(Br)c2Br)CC1
InChIInChI=1S/C20H18Br2N6O2/c21-16-6-2-5-15(17(16)22)20(30)28-9-7-12(8-10-28)19(29)23-14-4-1-3-13(11-14)18-24-26-27-25-18/h1-6,11-12H,7-10H2,(H,23,29)(H,24,25,26,27)
InChIKeyZGXZOOXEBGXPMR-UHFFFAOYSA-N
MW534.21 g/mol
LogP3.88
Rot. Bonds4

About 1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide

1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide (PubChem CID 166373996) has the molecular formula C20H18Br2N6O2 and a molecular weight of 534.21 g/mol. Its IUPAC name is 1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide
PubChem CID166373996
Molecular FormulaC20H18Br2N6O2
Molecular Weight534.21 g/mol
Exact Mass531.99
IUPAC Name1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1cccc(-c2nn[nH]n2)c1)C1CCN(C(=O)c2cccc(Br)c2Br)CC1
InChIInChI=1S/C20H18Br2N6O2/c21-16-6-2-5-15(17(16)22)20(30)28-9-7-12(8-10-28)19(29)23-14-4-1-3-13(11-14)18-24-26-27-25-18/h1-6,11-12H,7-10H2,(H,23,29)(H,24,25,26,27)
InChIKeyZGXZOOXEBGXPMR-UHFFFAOYSA-N
XLogP3.88
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.21
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromonaphthalene-2-carbonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide
CID 166373992
(3R)-1-(4-chlorobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-3-carboxamide
CID 41076935
2-[[3-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941735
N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-2-carboxamide
CID 43712968
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide
CID 166185180
(2S,3aR,7aR)-1-(naphthalene-2-carbonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 170265609
3-bromo-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
CID 17126994
N-[3-(2H-tetrazol-5-yl)phenyl]bicyclo[2.1.0]pentane-1-carboxamide
CID 167884555
N-[3-(cyclopropanecarbonylamino)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 38324789
N-[3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyridine-4-carboxamide
CID 55610513
3-[(1-benzoylpiperidine-4-carbonyl)amino]benzoic acid
CID 119219598
1-(naphthalene-1-carbonyl)-N-pyridin-4-ylpiperidine-4-carboxamide
CID 27700417

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide (CID 166373996) is 1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide is O=C(Nc1cccc(-c2nn[nH]n2)c1)C1CCN(C(=O)c2cccc(Br)c2Br)CC1.
What is the InChIKey of 1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is ZGXZOOXEBGXPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N6O2/c21-16-6-2-5-15(17(16)22)20(30)28-9-7-12(8-10-28)19(29)23-14-4-1-3-13(11-14)18-24-26-27-25-18/h1-6,11-12H,7-10H2,(H,23,29)(H,24,25,26,27).
What are the key properties of 1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide?
1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 534.21 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 166373996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).