(2S,4S)-1-[2-[[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C20H21F4N5O — CID 44567749

IUPAC(2S,4S)-1-[2-[[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1ccc(N2CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H21F4N5O/c21-14-8-16(10-26)29(12-14)19(30)11-27-15-3-5-28(6-4-15)18-2-1-13(9-25)7-17(18)20(22,23)24/h1-2,7,14-16,27H,3-6,8,11-12H2/t14-,16-/m0/s1
InChIKeyLOSVSQIORWPERB-HOCLYGCPSA-N
MW423.41 g/mol
LogP2.60
Rot. Bonds4

About (2S,4S)-1-[2-[[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 44567749) has the molecular formula C20H21F4N5O and a molecular weight of 423.41 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID44567749
Molecular FormulaC20H21F4N5O
Molecular Weight423.41 g/mol
Exact Mass423.17
IUPAC Name(2S,4S)-1-[2-[[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1ccc(N2CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H21F4N5O/c21-14-8-16(10-26)29(12-14)19(30)11-27-15-3-5-28(6-4-15)18-2-1-13(9-25)7-17(18)20(22,23)24/h1-2,7,14-16,27H,3-6,8,11-12H2/t14-,16-/m0/s1
InChIKeyLOSVSQIORWPERB-HOCLYGCPSA-N
XLogP2.60
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-(2-(1-(4-cyano-3,5-difluorophenyl)piperidin-4-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10296151
2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 118714497
(2S,4S)-1-(2-(1-(4-cyanophenyl)piperidin-4-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10111068
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide
CID 10299289
N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 70683580
(2S,4S)-1-(2-((1S,5R,6s)-3-(4-cyanophenyl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44567918
(2S,4S)-1-(2-((1S,5R,6s)-3-(4-cyano-2-fluorophenyl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44567919
(2S,4S)-1-(2-((1S,5R,6s)-3-(4-cyano-3-fluorophenyl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44567920
(2S,4S)-1-(2-((1S,5R,6s)-3-(4-cyano-3,5-difluorophenyl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44567976
(2S,4S)-1-(2-((1S,5R,6s)-3-(4-cyano-2-(trifluoromethyl)phenyl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44567979
(2S,4S)-1-(2-((1S,5R,6s)-3-(2-cyanophenyl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44568057
(2S,4S)-1-(2-((1S,5R,6s)-3-(2-cyano-3-(trifluoromethyl)phenyl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44568097

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 44567749) is (2S,4S)-1-[2-[[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#Cc1ccc(N2CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)c(C(F)(F)F)c1.
What is the InChIKey of (2S,4S)-1-[2-[[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is LOSVSQIORWPERB-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H21F4N5O/c21-14-8-16(10-26)29(12-14)19(30)11-27-15-3-5-28(6-4-15)18-2-1-13(9-25)7-17(18)20(22,23)24/h1-2,7,14-16,27H,3-6,8,11-12H2/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 423.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 44567749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).