(3S,4S)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide

C18H18F4N4O3 — CID 154617830

IUPAC(3S,4S)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide
SMILESCOc1c(F)cccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1cnn(C)c1C(F)(F)F
InChIInChI=1S/C18H18F4N4O3/c1-25-8-10(9-7-23-26(2)15(9)18(20,21)22)13(17(25)28)16(27)24-12-6-4-5-11(19)14(12)29-3/h4-7,10,13H,8H2,1-3H3,(H,24,27)/t10-,13+/m1/s1
InChIKeyCAZMBZBPWDWBEC-MFKMUULPSA-N
MW414.36 g/mol
LogP2.40
Rot. Bonds4

About (3S,4S)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide

(3S,4S)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 154617830) has the molecular formula C18H18F4N4O3 and a molecular weight of 414.36 g/mol. Its IUPAC name is (3S,4S)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide
PubChem CID154617830
Molecular FormulaC18H18F4N4O3
Molecular Weight414.36 g/mol
Exact Mass414.13
IUPAC Name(3S,4S)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide
SMILESCOc1c(F)cccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1cnn(C)c1C(F)(F)F
InChIInChI=1S/C18H18F4N4O3/c1-25-8-10(9-7-23-26(2)15(9)18(20,21)22)13(17(25)28)16(27)24-12-6-4-5-11(19)14(12)29-3/h4-7,10,13H,8H2,1-3H3,(H,24,27)/t10-,13+/m1/s1
InChIKeyCAZMBZBPWDWBEC-MFKMUULPSA-N
XLogP2.40
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide (CID 154617830) is (3S,4S)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide is COc1c(F)cccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1cnn(C)c1C(F)(F)F.
What is the InChIKey of (3S,4S)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is CAZMBZBPWDWBEC-MFKMUULPSA-N. The full InChI is InChI=1S/C18H18F4N4O3/c1-25-8-10(9-7-23-26(2)15(9)18(20,21)22)13(17(25)28)16(27)24-12-6-4-5-11(19)14(12)29-3/h4-7,10,13H,8H2,1-3H3,(H,24,27)/t10-,13+/m1/s1.
What are the key properties of (3S,4S)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 414.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154617830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).