N-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]phenyl]carbamoyl]-4-chloro-2-fluorobenzamide

C26H36ClFN4O3Si — CID 171060941

IUPACN-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]phenyl]carbamoyl]-4-chloro-2-fluorobenzamide
SMILESCC(C)(C)[Si](C)(C)OCCN1CCN(c2cccc(NC(=O)NC(=O)c3ccc(Cl)cc3F)c2)CC1
InChIInChI=1S/C26H36ClFN4O3Si/c1-26(2,3)36(4,5)35-16-15-31-11-13-32(14-12-31)21-8-6-7-20(18-21)29-25(34)30-24(33)22-10-9-19(27)17-23(22)28/h6-10,17-18H,11-16H2,1-5H3,(H2,29,30,33,34)
InChIKeyKUMUDHFRKRMQSV-UHFFFAOYSA-N
MW535.14 g/mol
LogP5.58
Rot. Bonds7

About N-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]phenyl]carbamoyl]-4-chloro-2-fluorobenzamide

N-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]phenyl]carbamoyl]-4-chloro-2-fluorobenzamide (PubChem CID 171060941) has the molecular formula C26H36ClFN4O3Si and a molecular weight of 535.14 g/mol. Its IUPAC name is N-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]phenyl]carbamoyl]-4-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]phenyl]carbamoyl]-4-chloro-2-fluorobenzamide
PubChem CID171060941
Molecular FormulaC26H36ClFN4O3Si
Molecular Weight535.14 g/mol
Exact Mass534.22
IUPAC NameN-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]phenyl]carbamoyl]-4-chloro-2-fluorobenzamide
SMILESCC(C)(C)[Si](C)(C)OCCN1CCN(c2cccc(NC(=O)NC(=O)c3ccc(Cl)cc3F)c2)CC1
InChIInChI=1S/C26H36ClFN4O3Si/c1-26(2,3)36(4,5)35-16-15-31-11-13-32(14-12-31)21-8-6-7-20(18-21)29-25(34)30-24(33)22-10-9-19(27)17-23(22)28/h6-10,17-18H,11-16H2,1-5H3,(H2,29,30,33,34)
InChIKeyKUMUDHFRKRMQSV-UHFFFAOYSA-N
XLogP5.58
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.14
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]carbamoyl]-4-chloro-2-fluorobenzamide
CID 169238137
2,4-dichloro-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885246
(4-chloro-2-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 8967500
N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide
CID 59178321
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 8530111
2,5-dichloro-N-(3-morpholin-4-ylphenyl)benzamide
CID 55952430
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]benzoic acid
CID 22680945
3-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-methylphenyl)propanamide
CID 42858886
1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea
CID 135771533
N-(3-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661841
5-chloro-2-fluoro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 38756062
2,3,4-trifluoro-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362363

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]phenyl]carbamoyl]-4-chloro-2-fluorobenzamide?
The IUPAC name of N-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]phenyl]carbamoyl]-4-chloro-2-fluorobenzamide (CID 171060941) is N-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]phenyl]carbamoyl]-4-chloro-2-fluorobenzamide.
What is the SMILES notation for N-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]phenyl]carbamoyl]-4-chloro-2-fluorobenzamide?
The canonical SMILES for N-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]phenyl]carbamoyl]-4-chloro-2-fluorobenzamide is CC(C)(C)[Si](C)(C)OCCN1CCN(c2cccc(NC(=O)NC(=O)c3ccc(Cl)cc3F)c2)CC1.
What is the InChIKey of N-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]phenyl]carbamoyl]-4-chloro-2-fluorobenzamide?
The InChIKey is KUMUDHFRKRMQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClFN4O3Si/c1-26(2,3)36(4,5)35-16-15-31-11-13-32(14-12-31)21-8-6-7-20(18-21)29-25(34)30-24(33)22-10-9-19(27)17-23(22)28/h6-10,17-18H,11-16H2,1-5H3,(H2,29,30,33,34).
What are the key properties of N-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]phenyl]carbamoyl]-4-chloro-2-fluorobenzamide?
N-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]phenyl]carbamoyl]-4-chloro-2-fluorobenzamide has a molecular weight of 535.14 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]phenyl]carbamoyl]-4-chloro-2-fluorobenzamide is sourced from PubChem (CID 171060941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).