N-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide

C22H32FIN4O2 — CID 89410601

IUPACN-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(N2CCC(CNC(=O)c3cc(F)cc(CI)c3)CC2)C1
InChIInChI=1S/C22H32FIN4O2/c1-22(2,3)26-21(30)28-13-19(14-28)27-6-4-15(5-7-27)12-25-20(29)17-8-16(11-24)9-18(23)10-17/h8-10,15,19H,4-7,11-14H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyWNDFZBBPDPWDIK-UHFFFAOYSA-N
MW530.43 g/mol
LogP3.39
Rot. Bonds5

About N-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide

N-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide (PubChem CID 89410601) has the molecular formula C22H32FIN4O2 and a molecular weight of 530.43 g/mol. Its IUPAC name is N-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide
PubChem CID89410601
Molecular FormulaC22H32FIN4O2
Molecular Weight530.43 g/mol
Exact Mass530.16
IUPAC NameN-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(N2CCC(CNC(=O)c3cc(F)cc(CI)c3)CC2)C1
InChIInChI=1S/C22H32FIN4O2/c1-22(2,3)26-21(30)28-13-19(14-28)27-6-4-15(5-7-27)12-25-20(29)17-8-16(11-24)9-18(23)10-17/h8-10,15,19H,4-7,11-14H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyWNDFZBBPDPWDIK-UHFFFAOYSA-N
XLogP3.39
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide
CID 89410604
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 44540145
N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
CID 170676046
3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134422953
4-[[(4-bromothiophene-2-carbonyl)amino]methyl]-N-tert-butylpiperidine-1-carboxamide
CID 71806763
3-(4-aminopiperidin-1-yl)-N-tert-butylpyrrolidine-1-carboxamide
CID 80553798
3-chloro-5-fluoro-N-[[1-(2-oxoethyl)piperidin-4-yl]methyl]benzamide
CID 146616862
N-[[1-[2-(tert-butylcarbamoylamino)ethyl]piperidin-4-yl]methyl]-3,5-dichlorobenzamide
CID 71517047
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide
CID 89433480
3-chloro-N-[[1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-5-fluorobenzamide
CID 170152788
4-amino-3,5-difluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 63185576

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide?
The IUPAC name of N-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide (CID 89410601) is N-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide is CC(C)(C)NC(=O)N1CC(N2CCC(CNC(=O)c3cc(F)cc(CI)c3)CC2)C1.
What is the InChIKey of N-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide?
The InChIKey is WNDFZBBPDPWDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FIN4O2/c1-22(2,3)26-21(30)28-13-19(14-28)27-6-4-15(5-7-27)12-25-20(29)17-8-16(11-24)9-18(23)10-17/h8-10,15,19H,4-7,11-14H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of N-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide?
N-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide has a molecular weight of 530.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide is sourced from PubChem (CID 89410601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).