ethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate

C26H28ClFN4O5 — CID 68812787

IUPACethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(C(=O)Nc2ccc(N3CCCCC3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H28ClFN4O5/c1-2-37-25(35)16-13-22(32(15-16)26(36)29-18-8-6-17(27)7-9-18)24(34)30-21-11-10-19(14-20(21)28)31-12-4-3-5-23(31)33/h6-11,14,16,22H,2-5,12-13,15H2,1H3,(H,29,36)(H,30,34)
InChIKeyKSTOJMGYXABJEH-UHFFFAOYSA-N
MW530.98 g/mol
LogP4.42
Rot. Bonds6

About ethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate

ethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate (PubChem CID 68812787) has the molecular formula C26H28ClFN4O5 and a molecular weight of 530.98 g/mol. Its IUPAC name is ethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
PubChem CID68812787
Molecular FormulaC26H28ClFN4O5
Molecular Weight530.98 g/mol
Exact Mass530.17
IUPAC Nameethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(C(=O)Nc2ccc(N3CCCCC3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H28ClFN4O5/c1-2-37-25(35)16-13-22(32(15-16)26(36)29-18-8-6-17(27)7-9-18)24(34)30-21-11-10-19(14-20(21)28)31-12-4-3-5-23(31)33/h6-11,14,16,22H,2-5,12-13,15H2,1H3,(H,29,36)(H,30,34)
InChIKeyKSTOJMGYXABJEH-UHFFFAOYSA-N
XLogP4.42
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.98
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 21026057
(2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide
CID 67592657
1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21026013
1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 21026109
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
(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
2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid
CID 68805974
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-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 10311348
2-N-[4-[2-(aminomethyl)-5-oxo-2H-pyrrol-1-yl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 10128319
(2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68913283

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate (CID 68812787) is ethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate is CCOC(=O)C1CC(C(=O)Nc2ccc(N3CCCCC3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is KSTOJMGYXABJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O5/c1-2-37-25(35)16-13-22(32(15-16)26(36)29-18-8-6-17(27)7-9-18)24(34)30-21-11-10-19(14-20(21)28)31-12-4-3-5-23(31)33/h6-11,14,16,22H,2-5,12-13,15H2,1H3,(H,29,36)(H,30,34).
What are the key properties of ethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?
ethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 530.98 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 68812787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).