tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate

C20H28F3N3O4 — CID 56519300

IUPACtert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate
SMILESCN(CC1CCCN(C(=O)Nc2ccccc2OC(F)(F)F)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28F3N3O4/c1-19(2,3)30-18(28)25(4)12-14-8-7-11-26(13-14)17(27)24-15-9-5-6-10-16(15)29-20(21,22)23/h5-6,9-10,14H,7-8,11-13H2,1-4H3,(H,24,27)
InChIKeyBBVXRLDRYMHNQZ-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate (PubChem CID 56519300) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate
PubChem CID56519300
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Nametert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate
SMILESCN(CC1CCCN(C(=O)Nc2ccccc2OC(F)(F)F)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28F3N3O4/c1-19(2,3)30-18(28)25(4)12-14-8-7-11-26(13-14)17(27)24-15-9-5-6-10-16(15)29-20(21,22)23/h5-6,9-10,14H,7-8,11-13H2,1-4H3,(H,24,27)
InChIKeyBBVXRLDRYMHNQZ-UHFFFAOYSA-N
XLogP4.70
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-methyl-N-[[1-[(2-propan-2-yloxyphenyl)carbamoyl]piperidin-3-yl]methyl]carbamate
CID 56520071
tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 51131983
tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56520190
tert-butyl N-[[(3R)-1-(2-methoxybenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 52512093
N-[2-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47201193
tert-butyl N-[[1-[[4-(difluoromethoxy)-3-fluorophenyl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56519816
tert-butyl N-[[1-(2-benzoylbenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60587387
tert-butyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566198
tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 47796330
tert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 95786616
tert-butyl N-methyl-N-[[1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate
CID 56519809

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate (CID 56519300) is tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate is CN(CC1CCCN(C(=O)Nc2ccccc2OC(F)(F)F)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is BBVXRLDRYMHNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O4/c1-19(2,3)30-18(28)25(4)12-14-8-7-11-26(13-14)17(27)24-15-9-5-6-10-16(15)29-20(21,22)23/h5-6,9-10,14H,7-8,11-13H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 431.46 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 56519300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).