(3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide

C20H21F3N4O2 — CID 134412509

IUPAC(3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(C(C)(C)C)ncn2)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C20H21F3N4O2/c1-20(2,3)14-7-13(24-9-25-14)10-8-27(4)19(29)15(10)18(28)26-12-6-5-11(21)16(22)17(12)23/h5-7,9-10,15H,8H2,1-4H3,(H,26,28)/t10-,15+/m1/s1
InChIKeyVIKWVNSYCCHMRE-BMIGLBTASA-N
MW406.41 g/mol
LogP3.00
Rot. Bonds3

About (3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide

(3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 134412509) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is (3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
PubChem CID134412509
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name(3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(C(C)(C)C)ncn2)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C20H21F3N4O2/c1-20(2,3)14-7-13(24-9-25-14)10-8-27(4)19(29)15(10)18(28)26-12-6-5-11(21)16(22)17(12)23/h5-7,9-10,15H,8H2,1-4H3,(H,26,28)/t10-,15+/m1/s1
InChIKeyVIKWVNSYCCHMRE-BMIGLBTASA-N
XLogP3.00
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416121
(3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416112
(3S,4S)-1-methyl-4-(4-methylphenyl)-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 134412121
(3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134412230
(3S,4R)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide
CID 154617851
(3S,4S)-1-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 134411933
(3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 134411737
(3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide
CID 134412503
(3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 155024424
(3S,4S)-N-(2,3-difluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412113
N-(2,3-difluorophenyl)-4-(3-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411805
4-(3-chloro-1-methylpyrazol-5-yl)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 175557849

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide (CID 134412509) is (3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide is CN1C[C@H](c2cc(C(C)(C)C)ncn2)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=O.
What is the InChIKey of (3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is VIKWVNSYCCHMRE-BMIGLBTASA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-20(2,3)14-7-13(24-9-25-14)10-8-27(4)19(29)15(10)18(28)26-12-6-5-11(21)16(22)17(12)23/h5-7,9-10,15H,8H2,1-4H3,(H,26,28)/t10-,15+/m1/s1.
What are the key properties of (3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
(3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 406.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).