(3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide

C27H25ClFN3O4 — CID 126160823

IUPAC(3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESO=C(COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C27H25ClFN3O4/c28-23-15-20(6-11-24(23)29)31-25(33)17-36-22-9-7-21(8-10-22)32-16-19(14-26(32)34)27(35)30-13-12-18-4-2-1-3-5-18/h1-11,15,19H,12-14,16-17H2,(H,30,35)(H,31,33)/t19-/m1/s1
InChIKeyOLOXFGZTQUVLSK-LJQANCHMSA-N
MW509.97 g/mol
LogP4.21
Rot. Bonds9

About (3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide

(3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 126160823) has the molecular formula C27H25ClFN3O4 and a molecular weight of 509.97 g/mol. Its IUPAC name is (3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID126160823
Molecular FormulaC27H25ClFN3O4
Molecular Weight509.97 g/mol
Exact Mass509.15
IUPAC Name(3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESO=C(COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C27H25ClFN3O4/c28-23-15-20(6-11-24(23)29)31-25(33)17-36-22-9-7-21(8-10-22)32-16-19(14-26(32)34)27(35)30-13-12-18-4-2-1-3-5-18/h1-11,15,19H,12-14,16-17H2,(H,30,35)(H,31,33)/t19-/m1/s1
InChIKeyOLOXFGZTQUVLSK-LJQANCHMSA-N
XLogP4.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 40977674
(3R)-N-benzyl-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126170146
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126179588
(3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 124581964
(3R)-N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 29130407
(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124579857
(3S)-N-benzyl-1-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124585638
(3S)-1-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 124630821
(3S)-1-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 126136968
(3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 126169372
(3R)-N-(3-chloro-4-fluorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 9350589
(3R)-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 126131991

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide (CID 126160823) is (3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide is O=C(COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is OLOXFGZTQUVLSK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25ClFN3O4/c28-23-15-20(6-11-24(23)29)31-25(33)17-36-22-9-7-21(8-10-22)32-16-19(14-26(32)34)27(35)30-13-12-18-4-2-1-3-5-18/h1-11,15,19H,12-14,16-17H2,(H,30,35)(H,31,33)/t19-/m1/s1.
What are the key properties of (3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide?
(3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 509.97 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 126160823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).