N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide

C22H22ClF3N4O3 — CID 176846812

IUPACN-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide
SMILESCC(F)(F)c1cnc(C(C)(C)C(=O)NCc2cc(F)c(C3CCC(=O)NC3=O)c(Cl)c2)cn1
InChIInChI=1S/C22H22ClF3N4O3/c1-21(2,15-9-28-16(10-27-15)22(3,25)26)20(33)29-8-11-6-13(23)18(14(24)7-11)12-4-5-17(31)30-19(12)32/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyYGACNWFHMYSJMM-UHFFFAOYSA-N
MW482.89 g/mol
LogP3.49
Rot. Bonds6

About N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide

N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide (PubChem CID 176846812) has the molecular formula C22H22ClF3N4O3 and a molecular weight of 482.89 g/mol. Its IUPAC name is N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide
PubChem CID176846812
Molecular FormulaC22H22ClF3N4O3
Molecular Weight482.89 g/mol
Exact Mass482.13
IUPAC NameN-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide
SMILESCC(F)(F)c1cnc(C(C)(C)C(=O)NCc2cc(F)c(C3CCC(=O)NC3=O)c(Cl)c2)cn1
InChIInChI=1S/C22H22ClF3N4O3/c1-21(2,15-9-28-16(10-27-15)22(3,25)26)20(33)29-8-11-6-13(23)18(14(24)7-11)12-4-5-17(31)30-19(12)32/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyYGACNWFHMYSJMM-UHFFFAOYSA-N
XLogP3.49
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 142585337
CID 142585337
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
CID 23625382
1-[(4-chlorophenyl)methyl]-6-oxo-N-(2-pyrazin-2-ylethyl)piperidine-3-carboxamide
CID 24817348
3-chloro-4-((2S)-2-(dimethylamino)-3-(3-(4-methylpyridin-2-yl)-3-(1-(trifluoromethyl)cyclopropyl) propanamido)propyl)-N-methylbenzamide
CID 165404954
3-chloro-4-[(2S)-2-(dimethylamino)-3-[(3S)-3-(6-methylpyridin-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamido]propyl]-2-fluorobenzamide
CID 166025588
1-[2-(4-chlorophenyl)ethyl]-N-[(5-methylpyrazin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 24790734
2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-pyrazinylmethyl)acetamide
CID 16190666
2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-pyrazinylmethyl)acetamide
CID 24792046
3-chloro-4-((S)-2-(dimethylamino)-3-((R)-3-(6-methylpyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamido)propyl)-2-fluorobenzamide
CID 166025513
3-chloro-4-[(2S)-2-(dimethylamino)-3-{3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)pyridin-3-yl]propanamido}propyl]benzamide
CID 165404943
3-chloro-4-[(2S)-3-[3-(5-chloropyridin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamido]-2-(dimethylamino)propyl]benzamide
CID 165405067
3-chloro-4-((2S)-2-(dimethylamino)-3-(3-(3-fluoropyridin-2-yl)-3-(1-(trifluoromethyl)cyclopropyl) propanamido)propyl)-N-methylbenzamide
CID 165405125

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide (CID 176846812) is N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide is CC(F)(F)c1cnc(C(C)(C)C(=O)NCc2cc(F)c(C3CCC(=O)NC3=O)c(Cl)c2)cn1.
What is the InChIKey of N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide?
The InChIKey is YGACNWFHMYSJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3/c1-21(2,15-9-28-16(10-27-15)22(3,25)26)20(33)29-8-11-6-13(23)18(14(24)7-11)12-4-5-17(31)30-19(12)32/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,29,33)(H,30,31,32).
What are the key properties of N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide?
N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide has a molecular weight of 482.89 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 176846812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).