(3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide

C18H19F3N4O3 — CID 97416293

IUPAC(3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3cnn(CC(F)(F)F)c3)C2)cc1
InChIInChI=1S/C18H19F3N4O3/c1-28-15-4-2-12(3-5-15)7-22-17(27)13-6-16(26)25(9-13)14-8-23-24(10-14)11-18(19,20)21/h2-5,8,10,13H,6-7,9,11H2,1H3,(H,22,27)/t13-/m1/s1
InChIKeyNLDAOOXBESQCSC-CYBMUJFWSA-N
MW396.37 g/mol
LogP2.12
Rot. Bonds6

About (3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide

(3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide (PubChem CID 97416293) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is (3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
PubChem CID97416293
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name(3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3cnn(CC(F)(F)F)c3)C2)cc1
InChIInChI=1S/C18H19F3N4O3/c1-28-15-4-2-12(3-5-15)7-22-17(27)13-6-16(26)25(9-13)14-8-23-24(10-14)11-18(19,20)21/h2-5,8,10,13H,6-7,9,11H2,1H3,(H,22,27)/t13-/m1/s1
InChIKeyNLDAOOXBESQCSC-CYBMUJFWSA-N
XLogP2.12
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-benzyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
CID 97465084
N-methyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
CID 71830418
(3S)-1-(4-hydroxyphenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7248206
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 15991912
5-oxo-N-(2-phenylethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
CID 71830409
N-benzyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2964408
1-(4-methoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46921260
(3S)-1-(3-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 29094847
(3R)-N-cyclohexyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
CID 97465125
1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2955372
(3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 40976973
1-(4-methoxyphenyl)-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46109930

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide (CID 97416293) is (3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide is COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3cnn(CC(F)(F)F)c3)C2)cc1.
What is the InChIKey of (3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is NLDAOOXBESQCSC-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-28-15-4-2-12(3-5-15)7-22-17(27)13-6-16(26)25(9-13)14-8-23-24(10-14)11-18(19,20)21/h2-5,8,10,13H,6-7,9,11H2,1H3,(H,22,27)/t13-/m1/s1.
What are the key properties of (3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide?
(3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 396.37 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 97416293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).