(3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

C24H22ClN3O4S — CID 40977719

IUPAC(3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(COc1ccc(N2C[C@H](C(=O)NCc3cccs3)CC2=O)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN3O4S/c25-17-3-5-18(6-4-17)27-22(29)15-32-20-9-7-19(8-10-20)28-14-16(12-23(28)30)24(31)26-13-21-2-1-11-33-21/h1-11,16H,12-15H2,(H,26,31)(H,27,29)/t16-/m1/s1
InChIKeyPHSDXKGYOLXJME-MRXNPFEDSA-N
MW483.98 g/mol
LogP4.09
Rot. Bonds8

About (3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

(3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 40977719) has the molecular formula C24H22ClN3O4S and a molecular weight of 483.98 g/mol. Its IUPAC name is (3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID40977719
Molecular FormulaC24H22ClN3O4S
Molecular Weight483.98 g/mol
Exact Mass483.10
IUPAC Name(3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(COc1ccc(N2C[C@H](C(=O)NCc3cccs3)CC2=O)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN3O4S/c25-17-3-5-18(6-4-17)27-22(29)15-32-20-9-7-19(8-10-20)28-14-16(12-23(28)30)24(31)26-13-21-2-1-11-33-21/h1-11,16H,12-15H2,(H,26,31)(H,27,29)/t16-/m1/s1
InChIKeyPHSDXKGYOLXJME-MRXNPFEDSA-N
XLogP4.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 40977717
(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124579857
1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 6493074
(3R)-1-(4-hydroxyphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 41468767
(3R)-N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 29130407
(3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 40977674
(3R)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 40975808
(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 40975809
(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124585167
(3S)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 40976963
(3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 40580732
(3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 126134009

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (CID 40977719) is (3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is O=C(COc1ccc(N2C[C@H](C(=O)NCc3cccs3)CC2=O)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of (3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is PHSDXKGYOLXJME-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22ClN3O4S/c25-17-3-5-18(6-4-17)27-22(29)15-32-20-9-7-19(8-10-20)28-14-16(12-23(28)30)24(31)26-13-21-2-1-11-33-21/h1-11,16H,12-15H2,(H,26,31)(H,27,29)/t16-/m1/s1.
What are the key properties of (3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
(3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 483.98 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 40977719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).