tert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate

C26H35F4N3O5 — CID 67567747

IUPACtert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N2CCC(CC(=O)Nc3cc(CF)cc(C(F)(F)F)c3)CC2)CCOCC1
InChIInChI=1S/C26H35F4N3O5/c1-24(2,3)38-23(36)32-25(6-10-37-11-7-25)22(35)33-8-4-17(5-9-33)14-21(34)31-20-13-18(16-27)12-19(15-20)26(28,29)30/h12-13,15,17H,4-11,14,16H2,1-3H3,(H,31,34)(H,32,36)
InChIKeyIHKLAZQGNDSUNK-UHFFFAOYSA-N
MW545.57 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate

tert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate (PubChem CID 67567747) has the molecular formula C26H35F4N3O5 and a molecular weight of 545.57 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate
PubChem CID67567747
Molecular FormulaC26H35F4N3O5
Molecular Weight545.57 g/mol
Exact Mass545.25
IUPAC Nametert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N2CCC(CC(=O)Nc3cc(CF)cc(C(F)(F)F)c3)CC2)CCOCC1
InChIInChI=1S/C26H35F4N3O5/c1-24(2,3)38-23(36)32-25(6-10-37-11-7-25)22(35)33-8-4-17(5-9-33)14-21(34)31-20-13-18(16-27)12-19(15-20)26(28,29)30/h12-13,15,17H,4-11,14,16H2,1-3H3,(H,31,34)(H,32,36)
InChIKeyIHKLAZQGNDSUNK-UHFFFAOYSA-N
XLogP4.82
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate with MolForge

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]acetamide
CID 130216413
tert-butyl N-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]carbamate
CID 142403499
2-[1-[2-(1-aminocyclohexyl)acetyl]piperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 51038641
tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate
CID 117236612
N-[3,5-bis(trifluoromethyl)phenyl]-2-[1-[(2S,4R)-4-hydroxy-1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetamide
CID 130216273
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 21111788
tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate
CID 60596124
tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate
CID 58808114
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 125120352
tert-butyl N-[1-[3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclobutyl]carbamate
CID 166299406
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride
CID 120604864

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate (CID 67567747) is tert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)N2CCC(CC(=O)Nc3cc(CF)cc(C(F)(F)F)c3)CC2)CCOCC1.
What is the InChIKey of tert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate?
The InChIKey is IHKLAZQGNDSUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F4N3O5/c1-24(2,3)38-23(36)32-25(6-10-37-11-7-25)22(35)33-8-4-17(5-9-33)14-21(34)31-20-13-18(16-27)12-19(15-20)26(28,29)30/h12-13,15,17H,4-11,14,16H2,1-3H3,(H,31,34)(H,32,36).
What are the key properties of tert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate?
tert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate has a molecular weight of 545.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[2-[3-(fluoromethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]oxan-4-yl]carbamate is sourced from PubChem (CID 67567747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).