4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C19H22F4N4O — CID 21090356

IUPAC4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CC(F)CN1C(=O)CNC1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H22F4N4O/c20-14-9-17(10-24)27(12-14)18(28)11-25-15-5-7-26(8-6-15)16-3-1-13(2-4-16)19(21,22)23/h1-4,14-15,17,25H,5-9,11-12H2
InChIKeyZXZTURVHWVAMLU-UHFFFAOYSA-N
MW398.40 g/mol
LogP2.73
Rot. Bonds4

About 4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile

4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 21090356) has the molecular formula C19H22F4N4O and a molecular weight of 398.40 g/mol. Its IUPAC name is 4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID21090356
Molecular FormulaC19H22F4N4O
Molecular Weight398.40 g/mol
Exact Mass398.17
IUPAC Name4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CC(F)CN1C(=O)CNC1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H22F4N4O/c20-14-9-17(10-24)27(12-14)18(28)11-25-15-5-7-26(8-6-15)16-3-1-13(2-4-16)19(21,22)23/h1-4,14-15,17,25H,5-9,11-12H2
InChIKeyZXZTURVHWVAMLU-UHFFFAOYSA-N
XLogP2.73
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 21090336
(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 72721620
(2S,4S)-1-[2-[[(1R,5S)-3-[2-cyano-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44568097
1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 143423562
(2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 58845514
(2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 58817832
(2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 10203992
tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate
CID 69356847
(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11623906
(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 24744679
N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11655491
1-[2-[(1-amino-2-methylpropan-2-yl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 23111136

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 21090356) is 4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile is N#CC1CC(F)CN1C(=O)CNC1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is ZXZTURVHWVAMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N4O/c20-14-9-17(10-24)27(12-14)18(28)11-25-15-5-7-26(8-6-15)16-3-1-13(2-4-16)19(21,22)23/h1-4,14-15,17,25H,5-9,11-12H2.
What are the key properties of 4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 398.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 21090356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).