methyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate

C21H22ClF3N4O4 — CID 139830084

IUPACmethyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1CN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)NC1c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClF3N4O4/c1-28(20(31)32-2)17-11-29(27-19(17)13-3-5-14(22)6-4-13)12-18(30)26-15-7-9-16(10-8-15)33-21(23,24)25/h3-10,17,19,27H,11-12H2,1-2H3,(H,26,30)
InChIKeyOBYXHSDIUGCUHQ-UHFFFAOYSA-N
MW486.88 g/mol
LogP3.81
Rot. Bonds6

About methyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate

methyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate (PubChem CID 139830084) has the molecular formula C21H22ClF3N4O4 and a molecular weight of 486.88 g/mol. Its IUPAC name is methyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate
PubChem CID139830084
Molecular FormulaC21H22ClF3N4O4
Molecular Weight486.88 g/mol
Exact Mass486.13
IUPAC Namemethyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1CN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)NC1c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClF3N4O4/c1-28(20(31)32-2)17-11-29(27-19(17)13-3-5-14(22)6-4-13)12-18(30)26-15-7-9-16(10-8-15)33-21(23,24)25/h3-10,17,19,27H,11-12H2,1-2H3,(H,26,30)
InChIKeyOBYXHSDIUGCUHQ-UHFFFAOYSA-N
XLogP3.81
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.88
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate (CID 139830084) is methyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate is COC(=O)N(C)C1CN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)NC1c1ccc(Cl)cc1.
What is the InChIKey of methyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate?
The InChIKey is OBYXHSDIUGCUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O4/c1-28(20(31)32-2)17-11-29(27-19(17)13-3-5-14(22)6-4-13)12-18(30)26-15-7-9-16(10-8-15)33-21(23,24)25/h3-10,17,19,27H,11-12H2,1-2H3,(H,26,30).
What are the key properties of methyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate?
methyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate has a molecular weight of 486.88 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 139830084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).