2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide

C22H26ClF2N5O2 — CID 18426149

IUPAC2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide
SMILESNc1cc(CN2CCC(CNC(=O)CNC(=O)c3cc(F)c(F)cc3N)CC2)ccc1Cl
InChIInChI=1S/C22H26ClF2N5O2/c23-16-2-1-14(7-20(16)27)12-30-5-3-13(4-6-30)10-28-21(31)11-29-22(32)15-8-17(24)18(25)9-19(15)26/h1-2,7-9,13H,3-6,10-12,26-27H2,(H,28,31)(H,29,32)
InChIKeyNTAMTYHNMSDVNR-UHFFFAOYSA-N
MW465.93 g/mol
LogP2.54
Rot. Bonds7

About 2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide

2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide (PubChem CID 18426149) has the molecular formula C22H26ClF2N5O2 and a molecular weight of 465.93 g/mol. Its IUPAC name is 2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide
PubChem CID18426149
Molecular FormulaC22H26ClF2N5O2
Molecular Weight465.93 g/mol
Exact Mass465.17
IUPAC Name2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide
SMILESNc1cc(CN2CCC(CNC(=O)CNC(=O)c3cc(F)c(F)cc3N)CC2)ccc1Cl
InChIInChI=1S/C22H26ClF2N5O2/c23-16-2-1-14(7-20(16)27)12-30-5-3-13(4-6-30)10-28-21(31)11-29-22(32)15-8-17(24)18(25)9-19(15)26/h1-2,7-9,13H,3-6,10-12,26-27H2,(H,28,31)(H,29,32)
InChIKeyNTAMTYHNMSDVNR-UHFFFAOYSA-N
XLogP2.54
TPSA113.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide with MolForge

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Related Compounds

2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide
CID 508909
tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate
CID 18426199
2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide
CID 18426226
2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 508878
1-[(3-amino-4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 43169014
1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-ol
CID 43169013
N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 22115368
3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 509007
6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 22262585
2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 68847048
2-[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]oxyethanol
CID 82696145
2-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4,5-difluorobenzamide
CID 51239211

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide?
The IUPAC name of 2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide (CID 18426149) is 2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide.
What is the SMILES notation for 2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide?
The canonical SMILES for 2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide is Nc1cc(CN2CCC(CNC(=O)CNC(=O)c3cc(F)c(F)cc3N)CC2)ccc1Cl.
What is the InChIKey of 2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide?
The InChIKey is NTAMTYHNMSDVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2N5O2/c23-16-2-1-14(7-20(16)27)12-30-5-3-13(4-6-30)10-28-21(31)11-29-22(32)15-8-17(24)18(25)9-19(15)26/h1-2,7-9,13H,3-6,10-12,26-27H2,(H,28,31)(H,29,32).
What are the key properties of 2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide?
2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide has a molecular weight of 465.93 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide is sourced from PubChem (CID 18426149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).