N-[[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methyl]but-3-enamide

C16H20F3N3O — CID 95199125

IUPACN-[[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methyl]but-3-enamide
SMILESC=CCC(=O)NC[C@H]1CCN(Cc2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C16H20F3N3O/c1-2-3-15(23)21-9-13-6-7-22(11-13)10-12-4-5-14(20-8-12)16(17,18)19/h2,4-5,8,13H,1,3,6-7,9-11H2,(H,21,23)/t13-/m1/s1
InChIKeyNQMRULLKQKNMSC-CYBMUJFWSA-N
MW327.35 g/mol
LogP2.61
Rot. Bonds6

About N-[[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methyl]but-3-enamide

N-[[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methyl]but-3-enamide (PubChem CID 95199125) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is N-[[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methyl]but-3-enamide.

Molecular Properties

Compound NameN-[[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methyl]but-3-enamide
PubChem CID95199125
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC NameN-[[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methyl]but-3-enamide
SMILESC=CCC(=O)NC[C@H]1CCN(Cc2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C16H20F3N3O/c1-2-3-15(23)21-9-13-6-7-22(11-13)10-12-4-5-14(20-8-12)16(17,18)19/h2,4-5,8,13H,1,3,6-7,9-11H2,(H,21,23)/t13-/m1/s1
InChIKeyNQMRULLKQKNMSC-CYBMUJFWSA-N
XLogP2.61
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methyl]but-3-enamide?
The IUPAC name of N-[[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methyl]but-3-enamide (CID 95199125) is N-[[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methyl]but-3-enamide.
What is the SMILES notation for N-[[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methyl]but-3-enamide?
The canonical SMILES for N-[[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methyl]but-3-enamide is C=CCC(=O)NC[C@H]1CCN(Cc2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of N-[[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methyl]but-3-enamide?
The InChIKey is NQMRULLKQKNMSC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-2-3-15(23)21-9-13-6-7-22(11-13)10-12-4-5-14(20-8-12)16(17,18)19/h2,4-5,8,13H,1,3,6-7,9-11H2,(H,21,23)/t13-/m1/s1.
What are the key properties of N-[[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methyl]but-3-enamide?
N-[[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methyl]but-3-enamide has a molecular weight of 327.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methyl]but-3-enamide is sourced from PubChem (CID 95199125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).