(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C21H20ClN5O3 — CID 26526374

IUPAC(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@@H](C(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2=O)cc1
InChIInChI=1S/C21H20ClN5O3/c1-2-30-17-6-4-16(5-7-17)26-11-14(9-20(26)28)21(29)25-18-10-15(22)3-8-19(18)27-13-23-12-24-27/h3-8,10,12-14H,2,9,11H2,1H3,(H,25,29)/t14-/m0/s1
InChIKeyNHMFSFIHOAMOPV-AWEZNQCLSA-N
MW425.88 g/mol
LogP3.31
Rot. Bonds6

About (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 26526374) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID26526374
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@@H](C(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2=O)cc1
InChIInChI=1S/C21H20ClN5O3/c1-2-30-17-6-4-16(5-7-17)26-11-14(9-20(26)28)21(29)25-18-10-15(22)3-8-19(18)27-13-23-12-24-27/h3-8,10,12-14H,2,9,11H2,1H3,(H,25,29)/t14-/m0/s1
InChIKeyNHMFSFIHOAMOPV-AWEZNQCLSA-N
XLogP3.31
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 16549182
(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40986719
(3R)-N-(5-chloro-2-pyridinyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7264040
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55813544
(3S)-1-(4-ethoxyphenyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6549615
(3S)-1-(4-ethoxyphenyl)-N-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1085389
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 60573648
(3S)-N-(2-carbamoylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7425511
N-[2-(4-chlorophenoxy)ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18273088
(3R)-1-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1084233
N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43055288
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46794040

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 26526374) is (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(N2C[C@@H](C(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2=O)cc1.
What is the InChIKey of (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NHMFSFIHOAMOPV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-2-30-17-6-4-16(5-7-17)26-11-14(9-20(26)28)21(29)25-18-10-15(22)3-8-19(18)27-13-23-12-24-27/h3-8,10,12-14H,2,9,11H2,1H3,(H,25,29)/t14-/m0/s1.
What are the key properties of (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 425.88 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 26526374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).