(2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide

C20H18ClN3O4 — CID 166073787

IUPAC(2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(Oc2ccc(C#N)c(Cl)c2)cc1NC(=O)[C@@H]1CCC(=O)N1C
InChIInChI=1S/C20H18ClN3O4/c1-24-17(6-8-19(24)25)20(26)23-16-10-14(5-7-18(16)27-2)28-13-4-3-12(11-22)15(21)9-13/h3-5,7,9-10,17H,6,8H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyIRDQUCKZUSEEIQ-KRWDZBQOSA-N
MW399.83 g/mol
LogP3.57
Rot. Bonds5

About (2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide

(2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 166073787) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is (2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
PubChem CID166073787
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name(2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(Oc2ccc(C#N)c(Cl)c2)cc1NC(=O)[C@@H]1CCC(=O)N1C
InChIInChI=1S/C20H18ClN3O4/c1-24-17(6-8-19(24)25)20(26)23-16-10-14(5-7-18(16)27-2)28-13-4-3-12(11-22)15(21)9-13/h3-5,7,9-10,17H,6,8H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyIRDQUCKZUSEEIQ-KRWDZBQOSA-N
XLogP3.57
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(3-fluoro-4-methoxyphenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 166073875
(2S)-N-[5-[(5-chloro-2-pyridinyl)oxy]-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 166074134
N-[5-(2-bicyclo[2.2.1]heptanyloxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 166073602
(2S)-N-[2-methoxy-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 166073828
N-(2-methoxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 110687358
(2S,3R)-N-(2,5-dimethoxyphenyl)-2-(methoxymethyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 91911601
N-[2-fluoro-5-[4-(trifluoromethoxy)phenoxy]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 166073681
(2S)-N-[2-fluoro-5-[4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 166073744
N-[2-hydroxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 166074157
(2R)-N-[7-(3,4-difluorophenoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 166074124
N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-oxo-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 166073765
N-[5-(3,4-difluorophenoxy)-2-methoxyphenyl]-5-oxopyrrolidine-2-carboxamide
CID 166073714

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide (CID 166073787) is (2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide is COc1ccc(Oc2ccc(C#N)c(Cl)c2)cc1NC(=O)[C@@H]1CCC(=O)N1C.
What is the InChIKey of (2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is IRDQUCKZUSEEIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-24-17(6-8-19(24)25)20(26)23-16-10-14(5-7-18(16)27-2)28-13-4-3-12(11-22)15(21)9-13/h3-5,7,9-10,17H,6,8H2,1-2H3,(H,23,26)/t17-/m0/s1.
What are the key properties of (2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 399.83 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 166073787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).