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

C20H27F4N3O2 — CID 44540145

IUPACN-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H27F4N3O2/c1-19(2,3)26-17(28)12-27-6-4-13(5-7-27)11-25-18(29)14-8-15(20(22,23)24)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyOLNBWPQNDCHZBV-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.20
Rot. Bonds5

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

N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 44540145) has the molecular formula C20H27F4N3O2 and a molecular weight of 417.45 g/mol. Its IUPAC name is N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID44540145
Molecular FormulaC20H27F4N3O2
Molecular Weight417.45 g/mol
Exact Mass417.20
IUPAC NameN-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H27F4N3O2/c1-19(2,3)26-17(28)12-27-6-4-13(5-7-27)11-25-18(29)14-8-15(20(22,23)24)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyOLNBWPQNDCHZBV-UHFFFAOYSA-N
XLogP3.20
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide
CID 89410604
3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134422953
3-(1,1-difluoropropyl)-N-[[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)benzamide
CID 143903261
N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
CID 170676046
N-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 123412557
N-[[1-[2-(cyclohexylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(fluoromethyl)-5-(trifluoromethyl)benzamide
CID 67567698
3,5-dichloro-N-[[1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]benzamide
CID 170152750
3-iodo-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 86886749
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 170153352
3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine
CID 89119698
3-fluoro-N-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)benzamide
CID 99849672
N-[[1-[2-(5,7-dioxo-1-azaspiro[3.4]octan-6-yl)ethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 71295573

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 44540145) is N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide is CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is OLNBWPQNDCHZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F4N3O2/c1-19(2,3)26-17(28)12-27-6-4-13(5-7-27)11-25-18(29)14-8-15(20(22,23)24)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 417.45 g/mol, XLogP of 3.20, 5 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-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 44540145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).