tert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate

C21H28F3N3O2 — CID 168959395

IUPACtert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
SMILESCc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C21H28F3N3O2/c1-14-12-16-17(6-5-7-18(16)27(14)13-21(22,23)24)25-15-8-10-26(11-9-15)19(28)29-20(2,3)4/h5-7,12,15,25H,8-11,13H2,1-4H3
InChIKeyIAMPMTIPMKDJDP-UHFFFAOYSA-N
MW411.47 g/mol
LogP5.32
Rot. Bonds3

About tert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate (PubChem CID 168959395) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is tert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
PubChem CID168959395
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Nametert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
SMILESCc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C21H28F3N3O2/c1-14-12-16-17(6-5-7-18(16)27(14)13-21(22,23)24)25-15-8-10-26(11-9-15)19(28)29-20(2,3)4/h5-7,12,15,25H,8-11,13H2,1-4H3
InChIKeyIAMPMTIPMKDJDP-UHFFFAOYSA-N
XLogP5.32
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

1-(5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 44193792
1-(5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylpyridin-2(1H)-one
CID 44194383
1-(9-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 52941615
tert-butyl 2-[4-(aminomethyl)phenyl]-1H-indole-1-carboxylate
CID 25190803
N-[4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride
CID 45260446
tert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate
CID 155557864
tert-butyl 2-[5-fluoro-6-[[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-2-pyridinyl]indole-1-carboxylate
CID 68312866
US11142526, Example 52
CID 137533021
US11142526, Example 58
CID 137533046
Tert-butyl 4-(1H-indol-3-YL)-5,6-dihydropyridine-1(2H)-carboxylate
CID 16227686
Tert-butyl 1,3-dihydropyrrolo[3,4-b]quinoline-2-carboxylate
CID 287008
Ethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate
CID 16721048

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate (CID 168959395) is tert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate is Cc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of tert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is IAMPMTIPMKDJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c1-14-12-16-17(6-5-7-18(16)27(14)13-21(22,23)24)25-15-8-10-26(11-9-15)19(28)29-20(2,3)4/h5-7,12,15,25H,8-11,13H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 411.47 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 168959395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).