1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C21H24F3N3O2 — CID 86878555

IUPAC1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(C)c(CNC(=O)C2(C(F)(F)F)CCN(Cc3ccccc3)C2)c(=O)[nH]1
InChIInChI=1S/C21H24F3N3O2/c1-14-10-15(2)26-18(28)17(14)11-25-19(29)20(21(22,23)24)8-9-27(13-20)12-16-6-4-3-5-7-16/h3-7,10H,8-9,11-13H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyMVOUFQGJQSWXFJ-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.06
Rot. Bonds5

About 1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 86878555) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID86878555
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(C)c(CNC(=O)C2(C(F)(F)F)CCN(Cc3ccccc3)C2)c(=O)[nH]1
InChIInChI=1S/C21H24F3N3O2/c1-14-10-15(2)26-18(28)17(14)11-25-19(29)20(21(22,23)24)8-9-27(13-20)12-16-6-4-3-5-7-16/h3-7,10H,8-9,11-13H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyMVOUFQGJQSWXFJ-UHFFFAOYSA-N
XLogP3.06
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120946487
N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119407848
(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693393
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenylacetamide
CID 71901607
1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 56578150
3-(7-benzyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
CID 166199217
1-benzyl-N-piperidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 119389165
1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119558260
1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 56522219
2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346070
(3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 52504523
1-[(2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 166267205

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 86878555) is 1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is Cc1cc(C)c(CNC(=O)C2(C(F)(F)F)CCN(Cc3ccccc3)C2)c(=O)[nH]1.
What is the InChIKey of 1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is MVOUFQGJQSWXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-14-10-15(2)26-18(28)17(14)11-25-19(29)20(21(22,23)24)8-9-27(13-20)12-16-6-4-3-5-7-16/h3-7,10H,8-9,11-13H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 407.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 86878555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).