4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide

C22H22FN5O3 — CID 133296339

IUPAC4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide
SMILESN#Cc1ccc(N2CCCC(Nc3ccc(C(=O)NC4CC4)cc3[N+](=O)[O-])C2)c(F)c1
InChIInChI=1S/C22H22FN5O3/c23-18-10-14(12-24)3-8-20(18)27-9-1-2-17(13-27)25-19-7-4-15(11-21(19)28(30)31)22(29)26-16-5-6-16/h3-4,7-8,10-11,16-17,25H,1-2,5-6,9,13H2,(H,26,29)
InChIKeySAFYNEHHTJZODJ-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.58
Rot. Bonds6

About 4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide

4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide (PubChem CID 133296339) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide
PubChem CID133296339
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide
SMILESN#Cc1ccc(N2CCCC(Nc3ccc(C(=O)NC4CC4)cc3[N+](=O)[O-])C2)c(F)c1
InChIInChI=1S/C22H22FN5O3/c23-18-10-14(12-24)3-8-20(18)27-9-1-2-17(13-27)25-19-7-4-15(11-21(19)28(30)31)22(29)26-16-5-6-16/h3-4,7-8,10-11,16-17,25H,1-2,5-6,9,13H2,(H,26,29)
InChIKeySAFYNEHHTJZODJ-UHFFFAOYSA-N
XLogP3.58
TPSA111.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
CID 94032540
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide
CID 95239326
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide
CID 119127906
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
ethyl N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]carbamate
CID 95306784
N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 26727779
4-(cyclopropylamino)-N-(1-cyclopropylpiperidin-4-yl)-3-nitrobenzamide
CID 26131147
4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 133355778

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide?
The IUPAC name of 4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide (CID 133296339) is 4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide.
What is the SMILES notation for 4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide?
The canonical SMILES for 4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide is N#Cc1ccc(N2CCCC(Nc3ccc(C(=O)NC4CC4)cc3[N+](=O)[O-])C2)c(F)c1.
What is the InChIKey of 4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide?
The InChIKey is SAFYNEHHTJZODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c23-18-10-14(12-24)3-8-20(18)27-9-1-2-17(13-27)25-19-7-4-15(11-21(19)28(30)31)22(29)26-16-5-6-16/h3-4,7-8,10-11,16-17,25H,1-2,5-6,9,13H2,(H,26,29).
What are the key properties of 4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide?
4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide has a molecular weight of 423.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide is sourced from PubChem (CID 133296339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).