carbon dioxide;N-[3-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

C21H22F3N3O3 — CID 165026615

IUPACcarbon dioxide;N-[3-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1cncc(N2CCC(C)(NC(=O)Cc3ccc(C(F)(F)F)cc3)C2)c1.O=C=O
InChIInChI=1S/C20H22F3N3O.CO2/c1-14-9-17(12-24-11-14)26-8-7-19(2,13-26)25-18(27)10-15-3-5-16(6-4-15)20(21,22)23;2-1-3/h3-6,9,11-12H,7-8,10,13H2,1-2H3,(H,25,27);
InChIKeyLZHDQSTYNTZVER-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.15
Rot. Bonds4

About carbon dioxide;N-[3-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

carbon dioxide;N-[3-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 165026615) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is carbon dioxide;N-[3-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Namecarbon dioxide;N-[3-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID165026615
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Namecarbon dioxide;N-[3-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1cncc(N2CCC(C)(NC(=O)Cc3ccc(C(F)(F)F)cc3)C2)c1.O=C=O
InChIInChI=1S/C20H22F3N3O.CO2/c1-14-9-17(12-24-11-14)26-8-7-19(2,13-26)25-18(27)10-15-3-5-16(6-4-15)20(21,22)23;2-1-3/h3-6,9,11-12H,7-8,10,13H2,1-2H3,(H,25,27);
InChIKeyLZHDQSTYNTZVER-UHFFFAOYSA-N
XLogP3.15
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;N-[3-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of carbon dioxide;N-[3-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 165026615) is carbon dioxide;N-[3-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for carbon dioxide;N-[3-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for carbon dioxide;N-[3-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is Cc1cncc(N2CCC(C)(NC(=O)Cc3ccc(C(F)(F)F)cc3)C2)c1.O=C=O.
What is the InChIKey of carbon dioxide;N-[3-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LZHDQSTYNTZVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O.CO2/c1-14-9-17(12-24-11-14)26-8-7-19(2,13-26)25-18(27)10-15-3-5-16(6-4-15)20(21,22)23;2-1-3/h3-6,9,11-12H,7-8,10,13H2,1-2H3,(H,25,27);.
What are the key properties of carbon dioxide;N-[3-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
carbon dioxide;N-[3-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 421.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;N-[3-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 165026615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).