2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide

C21H21ClFN5O4 — CID 11453998

IUPAC2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide
SMILESO=C1COCCN1c1ccc(NC(=O)N2CCCN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C21H21ClFN5O4/c22-14-2-4-15(5-3-14)24-20(30)27-8-1-9-28(27)21(31)25-18-7-6-16(12-17(18)23)26-10-11-32-13-19(26)29/h2-7,12H,1,8-11,13H2,(H,24,30)(H,25,31)
InChIKeyPZBLVINCLBPBOY-UHFFFAOYSA-N
MW461.88 g/mol
LogP3.53
Rot. Bonds3

About 2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide

2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide (PubChem CID 11453998) has the molecular formula C21H21ClFN5O4 and a molecular weight of 461.88 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide
PubChem CID11453998
Molecular FormulaC21H21ClFN5O4
Molecular Weight461.88 g/mol
Exact Mass461.13
IUPAC Name2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide
SMILESO=C1COCCN1c1ccc(NC(=O)N2CCCN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C21H21ClFN5O4/c22-14-2-4-15(5-3-14)24-20(30)27-8-1-9-28(27)21(31)25-18-7-6-16(12-17(18)23)26-10-11-32-13-19(26)29/h2-7,12H,1,8-11,13H2,(H,24,30)(H,25,31)
InChIKeyPZBLVINCLBPBOY-UHFFFAOYSA-N
XLogP3.53
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 11202026
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 72812814
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11352019
[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamic acid
CID 91539862
1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]cyclopropane-1,2-dicarboxamide
CID 66881556
1-(3-chlorophenyl)-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 110363575
6-N-(4-chlorophenyl)-5-N-[4-(3-oxomorpholin-4-yl)phenyl]-4-oxa-6-azaspiro[2.4]heptane-5,6-dicarboxamide
CID 11547325
2-fluoro-N-[4-(3-oxomorpholin-4-yl)phenyl]benzamide
CID 110363540
2-N-(4-chlorophenyl)-1-N-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
CID 11712884
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methyl-3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 66593437
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 21026057
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]-4-(2,2,2-trifluoroethoxy)pyrrolidine-1,2-dicarboxamide
CID 59646129

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide (CID 11453998) is 2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide is O=C1COCCN1c1ccc(NC(=O)N2CCCN2C(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide?
The InChIKey is PZBLVINCLBPBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O4/c22-14-2-4-15(5-3-14)24-20(30)27-8-1-9-28(27)21(31)25-18-7-6-16(12-17(18)23)26-10-11-32-13-19(26)29/h2-7,12H,1,8-11,13H2,(H,24,30)(H,25,31).
What are the key properties of 2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide?
2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide has a molecular weight of 461.88 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide is sourced from PubChem (CID 11453998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).