tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate

C28H37ClFN3O6 — CID 59205025

IUPACtert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate
SMILESCCC1CN(c2ccc(NC(=O)c3cc(Cl)ccc3OCOCCOC)cc2F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37ClFN3O6/c1-6-21-17-32(11-12-33(21)27(35)39-28(2,3)4)24-9-8-20(16-23(24)30)31-26(34)22-15-19(29)7-10-25(22)38-18-37-14-13-36-5/h7-10,15-16,21H,6,11-14,17-18H2,1-5H3,(H,31,34)
InChIKeyGGGCSBPGFAVEKO-UHFFFAOYSA-N
MW566.07 g/mol
LogP5.57
Rot. Bonds10

About tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate

tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate (PubChem CID 59205025) has the molecular formula C28H37ClFN3O6 and a molecular weight of 566.07 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate
PubChem CID59205025
Molecular FormulaC28H37ClFN3O6
Molecular Weight566.07 g/mol
Exact Mass565.24
IUPAC Nametert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate
SMILESCCC1CN(c2ccc(NC(=O)c3cc(Cl)ccc3OCOCCOC)cc2F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37ClFN3O6/c1-6-21-17-32(11-12-33(21)27(35)39-28(2,3)4)24-9-8-20(16-23(24)30)31-26(34)22-15-19(29)7-10-25(22)38-18-37-14-13-36-5/h7-10,15-16,21H,6,11-14,17-18H2,1-5H3,(H,31,34)
InChIKeyGGGCSBPGFAVEKO-UHFFFAOYSA-N
XLogP5.57
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.07
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate with MolForge

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Related Compounds

5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide
CID 59205015
tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate
CID 59204925
tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate
CID 59204998
ethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate
CID 59205009
tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate
CID 140797558
2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073090
5-chloro-N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxybenzamide
CID 1007459
5-chloro-N-(3,4-difluorophenyl)-2-methoxybenzamide
CID 842280
tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 58866916
tert-butyl 2-ethyl-4-[6-[6-(methoxymethoxy)-2-methylindazol-5-yl]-1,5-naphthyridin-2-yl]piperazine-1-carboxylate
CID 169082148
tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 165118355

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate (CID 59205025) is tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate is CCC1CN(c2ccc(NC(=O)c3cc(Cl)ccc3OCOCCOC)cc2F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate?
The InChIKey is GGGCSBPGFAVEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClFN3O6/c1-6-21-17-32(11-12-33(21)27(35)39-28(2,3)4)24-9-8-20(16-23(24)30)31-26(34)22-15-19(29)7-10-25(22)38-18-37-14-13-36-5/h7-10,15-16,21H,6,11-14,17-18H2,1-5H3,(H,31,34).
What are the key properties of tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate?
tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate has a molecular weight of 566.07 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 59205025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).