N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide

C27H26BrClN2O2 — CID 90794043

IUPACN-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide
SMILESO=C(NCC1CCN(C(=O)CBr)CC1)c1ccc(Cl)c(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C27H26BrClN2O2/c28-17-26(32)31-14-12-19(13-15-31)18-30-27(33)23-10-11-25(29)24(16-23)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-11,16,19H,12-15,17-18H2,(H,30,33)
InChIKeyWQFSTXLOKMXQCA-UHFFFAOYSA-N
MW525.87 g/mol
LogP6.04
Rot. Bonds6

About N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide

N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide (PubChem CID 90794043) has the molecular formula C27H26BrClN2O2 and a molecular weight of 525.87 g/mol. Its IUPAC name is N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide.

Molecular Properties

Compound NameN-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide
PubChem CID90794043
Molecular FormulaC27H26BrClN2O2
Molecular Weight525.87 g/mol
Exact Mass524.09
IUPAC NameN-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide
SMILESO=C(NCC1CCN(C(=O)CBr)CC1)c1ccc(Cl)c(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C27H26BrClN2O2/c28-17-26(32)31-14-12-19(13-15-31)18-30-27(33)23-10-11-25(29)24(16-23)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-11,16,19H,12-15,17-18H2,(H,30,33)
InChIKeyWQFSTXLOKMXQCA-UHFFFAOYSA-N
XLogP6.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.87
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 58791136
4-chloro-3-naphthalen-2-yl-N-(piperidin-4-ylmethyl)benzamide
CID 68551759
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
2-[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]ethyl-trimethylazanium
CID 68551333
2-benzyl-N-(cyclopropylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 33451204
N-[[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzamide
CID 108935300
2-(2-chloro-4-phenylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119645425
N-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]-3,4-dimethoxybenzamide
CID 108935228
4-chloro-3-(4-phenylphenyl)-N-(2-pyridin-4-ylethyl)benzamide
CID 58791112
4-hydroxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-4-yl]methyl]benzamide
CID 58933809
3-amino-4-chloro-N-(cyclopropylmethyl)benzamide
CID 16795062
3,4-dichloro-N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]benzamide
CID 119622615

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide?
The IUPAC name of N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide (CID 90794043) is N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide.
What is the SMILES notation for N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide?
The canonical SMILES for N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide is O=C(NCC1CCN(C(=O)CBr)CC1)c1ccc(Cl)c(-c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide?
The InChIKey is WQFSTXLOKMXQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrClN2O2/c28-17-26(32)31-14-12-19(13-15-31)18-30-27(33)23-10-11-25(29)24(16-23)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-11,16,19H,12-15,17-18H2,(H,30,33).
What are the key properties of N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide?
N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide has a molecular weight of 525.87 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]-4-chloro-3-(4-phenylphenyl)benzamide is sourced from PubChem (CID 90794043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).