N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide

C21H29F3IN3O2 — CID 89410604

IUPACN-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cc(CI)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H29F3IN3O2/c1-20(2,3)27-18(29)13-28-6-4-14(5-7-28)12-26-19(30)16-8-15(11-25)9-17(10-16)21(22,23)24/h8-10,14H,4-7,11-13H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyVVFWEDNWFIAWAB-UHFFFAOYSA-N
MW539.38 g/mol
LogP4.00
Rot. Bonds6

About N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide

N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide (PubChem CID 89410604) has the molecular formula C21H29F3IN3O2 and a molecular weight of 539.38 g/mol. Its IUPAC name is N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide
PubChem CID89410604
Molecular FormulaC21H29F3IN3O2
Molecular Weight539.38 g/mol
Exact Mass539.13
IUPAC NameN-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cc(CI)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H29F3IN3O2/c1-20(2,3)27-18(29)13-28-6-4-14(5-7-28)12-26-19(30)16-8-15(11-25)9-17(10-16)21(22,23)24/h8-10,14H,4-7,11-13H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyVVFWEDNWFIAWAB-UHFFFAOYSA-N
XLogP4.00
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.38
LogP ≤ 54.00
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-fluoro-5-(trifluoromethyl)benzamide
CID 44540145
N-[[1-[2-(cyclohexylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(fluoromethyl)-5-(trifluoromethyl)benzamide
CID 67567698
3-(1,1-difluoropropyl)-N-[[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)benzamide
CID 143903261
N-tert-butyl-3-[4-[[[3-fluoro-5-(iodomethyl)benzoyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxamide
CID 89410601
N-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 123412557
3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134422953
3-iodo-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 86886749
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide
CID 146617337
3,5-dichloro-N-[[1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]benzamide
CID 170152750
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 60598298
N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
CID 170676046
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 170153352

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide (CID 89410604) is N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide is CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cc(CI)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide?
The InChIKey is VVFWEDNWFIAWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3IN3O2/c1-20(2,3)27-18(29)13-28-6-4-14(5-7-28)12-26-19(30)16-8-15(11-25)9-17(10-16)21(22,23)24/h8-10,14H,4-7,11-13H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide?
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 539.38 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 89410604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).