4-bromo-N-[4-[1-[4-(cyclopropanecarbonylamino)benzoyl]piperidin-4-yl]phenyl]-2,5-difluorobenzamide

C29H26BrF2N3O3 — CID 171681485

IUPAC4-bromo-N-[4-[1-[4-(cyclopropanecarbonylamino)benzoyl]piperidin-4-yl]phenyl]-2,5-difluorobenzamide
SMILESO=C(Nc1ccc(C2CCN(C(=O)c3ccc(NC(=O)C4CC4)cc3)CC2)cc1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C29H26BrF2N3O3/c30-24-16-25(31)23(15-26(24)32)28(37)34-22-7-3-17(4-8-22)18-11-13-35(14-12-18)29(38)20-5-9-21(10-6-20)33-27(36)19-1-2-19/h3-10,15-16,18-19H,1-2,11-14H2,(H,33,36)(H,34,37)
InChIKeyWECCTPNMKWJKMR-UHFFFAOYSA-N
MW582.45 g/mol
LogP6.35
Rot. Bonds6

About 4-bromo-N-[4-[1-[4-(cyclopropanecarbonylamino)benzoyl]piperidin-4-yl]phenyl]-2,5-difluorobenzamide

4-bromo-N-[4-[1-[4-(cyclopropanecarbonylamino)benzoyl]piperidin-4-yl]phenyl]-2,5-difluorobenzamide (PubChem CID 171681485) has the molecular formula C29H26BrF2N3O3 and a molecular weight of 582.45 g/mol. Its IUPAC name is 4-bromo-N-[4-[1-[4-(cyclopropanecarbonylamino)benzoyl]piperidin-4-yl]phenyl]-2,5-difluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[1-[4-(cyclopropanecarbonylamino)benzoyl]piperidin-4-yl]phenyl]-2,5-difluorobenzamide
PubChem CID171681485
Molecular FormulaC29H26BrF2N3O3
Molecular Weight582.45 g/mol
Exact Mass581.11
IUPAC Name4-bromo-N-[4-[1-[4-(cyclopropanecarbonylamino)benzoyl]piperidin-4-yl]phenyl]-2,5-difluorobenzamide
SMILESO=C(Nc1ccc(C2CCN(C(=O)c3ccc(NC(=O)C4CC4)cc3)CC2)cc1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C29H26BrF2N3O3/c30-24-16-25(31)23(15-26(24)32)28(37)34-22-7-3-17(4-8-22)18-11-13-35(14-12-18)29(38)20-5-9-21(10-6-20)33-27(36)19-1-2-19/h3-10,15-16,18-19H,1-2,11-14H2,(H,33,36)(H,34,37)
InChIKeyWECCTPNMKWJKMR-UHFFFAOYSA-N
XLogP6.35
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.45
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-1-(4-bromobenzoyl)piperidine-4-carboxamide
CID 35049074
N-[3-(cyclopropanecarbonylamino)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 38324789
N-(4-bromo-3-fluorophenyl)cyclopropanecarboxamide
CID 65436838
4-[(1-benzoylpiperidine-4-carbonyl)amino]benzoic acid
CID 119177742
1-[4-(cyclopropanecarbonylamino)benzoyl]-N-ethylpiperidine-4-carboxamide
CID 32994989
N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112825359
methyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate
CID 55804770
N-[4-(4-acetyl-1,4-diazepane-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 134061665
N-(5-bromo-2-pyridinyl)-1-(4-cyclohexylbenzoyl)piperidine-4-carboxamide
CID 55812799
ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate
CID 171678343
1-(2,4-difluorobenzoyl)-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 78803404
1-(4-chlorobenzoyl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 7961983

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[1-[4-(cyclopropanecarbonylamino)benzoyl]piperidin-4-yl]phenyl]-2,5-difluorobenzamide?
The IUPAC name of 4-bromo-N-[4-[1-[4-(cyclopropanecarbonylamino)benzoyl]piperidin-4-yl]phenyl]-2,5-difluorobenzamide (CID 171681485) is 4-bromo-N-[4-[1-[4-(cyclopropanecarbonylamino)benzoyl]piperidin-4-yl]phenyl]-2,5-difluorobenzamide.
What is the SMILES notation for 4-bromo-N-[4-[1-[4-(cyclopropanecarbonylamino)benzoyl]piperidin-4-yl]phenyl]-2,5-difluorobenzamide?
The canonical SMILES for 4-bromo-N-[4-[1-[4-(cyclopropanecarbonylamino)benzoyl]piperidin-4-yl]phenyl]-2,5-difluorobenzamide is O=C(Nc1ccc(C2CCN(C(=O)c3ccc(NC(=O)C4CC4)cc3)CC2)cc1)c1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-N-[4-[1-[4-(cyclopropanecarbonylamino)benzoyl]piperidin-4-yl]phenyl]-2,5-difluorobenzamide?
The InChIKey is WECCTPNMKWJKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrF2N3O3/c30-24-16-25(31)23(15-26(24)32)28(37)34-22-7-3-17(4-8-22)18-11-13-35(14-12-18)29(38)20-5-9-21(10-6-20)33-27(36)19-1-2-19/h3-10,15-16,18-19H,1-2,11-14H2,(H,33,36)(H,34,37).
What are the key properties of 4-bromo-N-[4-[1-[4-(cyclopropanecarbonylamino)benzoyl]piperidin-4-yl]phenyl]-2,5-difluorobenzamide?
4-bromo-N-[4-[1-[4-(cyclopropanecarbonylamino)benzoyl]piperidin-4-yl]phenyl]-2,5-difluorobenzamide has a molecular weight of 582.45 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[1-[4-(cyclopropanecarbonylamino)benzoyl]piperidin-4-yl]phenyl]-2,5-difluorobenzamide is sourced from PubChem (CID 171681485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).