N-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide

C31H33F3N4O3 — CID 156736222

IUPACN-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide
SMILESCCOc1ccccc1-c1ccc(N2CCC(Oc3ccc(C(F)(F)F)cc3C#N)CC2)c(C(=O)NCCCN)c1
InChIInChI=1S/C31H33F3N4O3/c1-2-40-29-7-4-3-6-25(29)21-8-10-27(26(19-21)30(39)37-15-5-14-35)38-16-12-24(13-17-38)41-28-11-9-23(31(32,33)34)18-22(28)20-36/h3-4,6-11,18-19,24H,2,5,12-17,35H2,1H3,(H,37,39)
InChIKeyIAJNHVJVIWMDFG-UHFFFAOYSA-N
MW566.62 g/mol
LogP5.77
Rot. Bonds10

About N-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide

N-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide (PubChem CID 156736222) has the molecular formula C31H33F3N4O3 and a molecular weight of 566.62 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide
PubChem CID156736222
Molecular FormulaC31H33F3N4O3
Molecular Weight566.62 g/mol
Exact Mass566.25
IUPAC NameN-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide
SMILESCCOc1ccccc1-c1ccc(N2CCC(Oc3ccc(C(F)(F)F)cc3C#N)CC2)c(C(=O)NCCCN)c1
InChIInChI=1S/C31H33F3N4O3/c1-2-40-29-7-4-3-6-25(29)21-8-10-27(26(19-21)30(39)37-15-5-14-35)38-16-12-24(13-17-38)41-28-11-9-23(31(32,33)34)18-22(28)20-36/h3-4,6-11,18-19,24H,2,5,12-17,35H2,1H3,(H,37,39)
InChIKeyIAJNHVJVIWMDFG-UHFFFAOYSA-N
XLogP5.77
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-cyano-4-(trifluoromethyl)phenyl]-N-propylpiperidine-4-carboxamide
CID 133373440
methyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate
CID 97062423
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R,4R)-4-[2-cyano-4-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
CID 156736259
N-(2-aminoethyl)-2-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 146361589
tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate
CID 18727097
N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide
CID 146361605
1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
CID 156502806
1-[4-(2-ethoxyphenoxy)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
CID 56552560
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201
methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate
CID 171037847
N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 146361597
N-(3-aminopropyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119406552

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide?
The IUPAC name of N-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide (CID 156736222) is N-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide.
What is the SMILES notation for N-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide?
The canonical SMILES for N-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide is CCOc1ccccc1-c1ccc(N2CCC(Oc3ccc(C(F)(F)F)cc3C#N)CC2)c(C(=O)NCCCN)c1.
What is the InChIKey of N-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide?
The InChIKey is IAJNHVJVIWMDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O3/c1-2-40-29-7-4-3-6-25(29)21-8-10-27(26(19-21)30(39)37-15-5-14-35)38-16-12-24(13-17-38)41-28-11-9-23(31(32,33)34)18-22(28)20-36/h3-4,6-11,18-19,24H,2,5,12-17,35H2,1H3,(H,37,39).
What are the key properties of N-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide?
N-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide has a molecular weight of 566.62 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide is sourced from PubChem (CID 156736222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).