N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide

C17H22FN3O2 — CID 75426477

IUPACN-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide
SMILESCC(C)COC1CCN(C(=O)NCc2ccc(C#N)cc2F)C1
InChIInChI=1S/C17H22FN3O2/c1-12(2)11-23-15-5-6-21(10-15)17(22)20-9-14-4-3-13(8-19)7-16(14)18/h3-4,7,12,15H,5-6,9-11H2,1-2H3,(H,20,22)
InChIKeyVOWYTFRMKFCLFU-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.65
Rot. Bonds5

About N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide

N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide (PubChem CID 75426477) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide
PubChem CID75426477
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC NameN-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide
SMILESCC(C)COC1CCN(C(=O)NCc2ccc(C#N)cc2F)C1
InChIInChI=1S/C17H22FN3O2/c1-12(2)11-23-15-5-6-21(10-15)17(22)20-9-14-4-3-13(8-19)7-16(14)18/h3-4,7,12,15H,5-6,9-11H2,1-2H3,(H,20,22)
InChIKeyVOWYTFRMKFCLFU-UHFFFAOYSA-N
XLogP2.65
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 124742932
N-[(4-cyano-2-fluorophenyl)methyl]-4-methylpentanamide
CID 55191081
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97078495
3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 115748264
3-(2-methylpropoxy)-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide
CID 75379878
3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 115615985
N-[(4-cyano-2-fluorophenyl)methyl]-2-cyclopropylacetamide
CID 55188581
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95968709
N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 79209191
(3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 167954825
N-[(4-cyano-2-fluorophenyl)methyl]-4-(2-methylpropyl)benzamide
CID 86893384
N-(3-fluoro-4-pyridinyl)-3-(2-methylpropoxy)pyrrolidine-1-carboxamide
CID 75522492

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide?
The IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide (CID 75426477) is N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide is CC(C)COC1CCN(C(=O)NCc2ccc(C#N)cc2F)C1.
What is the InChIKey of N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide?
The InChIKey is VOWYTFRMKFCLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-12(2)11-23-15-5-6-21(10-15)17(22)20-9-14-4-3-13(8-19)7-16(14)18/h3-4,7,12,15H,5-6,9-11H2,1-2H3,(H,20,22).
What are the key properties of N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide?
N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide has a molecular weight of 319.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide is sourced from PubChem (CID 75426477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).