tert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate

C21H27F4N3O2 — CID 157047683

IUPACtert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
SMILESCc1cc2c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)cccc2n1CC(F)(F)F
InChIInChI=1S/C21H27F4N3O2/c1-13-10-14-16(6-5-7-18(14)28(13)12-21(23,24)25)26-17-8-9-27(11-15(17)22)19(29)30-20(2,3)4/h5-7,10,15,17,26H,8-9,11-12H2,1-4H3/t15-,17+/m0/s1
InChIKeyUSYCMQRBGOVAGT-DOTOQJQBSA-N
MW429.46 g/mol
LogP5.27
Rot. Bonds3

About tert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate (PubChem CID 157047683) has the molecular formula C21H27F4N3O2 and a molecular weight of 429.46 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
PubChem CID157047683
Molecular FormulaC21H27F4N3O2
Molecular Weight429.46 g/mol
Exact Mass429.20
IUPAC Nametert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
SMILESCc1cc2c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)cccc2n1CC(F)(F)F
InChIInChI=1S/C21H27F4N3O2/c1-13-10-14-16(6-5-7-18(14)28(13)12-21(23,24)25)26-17-8-9-27(11-15(17)22)19(29)30-20(2,3)4/h5-7,10,15,17,26H,8-9,11-12H2,1-4H3/t15-,17+/m0/s1
InChIKeyUSYCMQRBGOVAGT-DOTOQJQBSA-N
XLogP5.27
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,4R)-3-fluoro-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
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
US11142526, Example 52
CID 137533021
US11142526, Example 58
CID 137533046
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
ethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 12629899
ethyl N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl]carbamate
CID 134578494
Ethyl 3,4-dihydro-1H-pyrido[4,3-b]indole-2(5H)-carboxylate
CID 1756750
N-(9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)propanamide
CID 44286898

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate (CID 157047683) is tert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate is Cc1cc2c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)cccc2n1CC(F)(F)F.
What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is USYCMQRBGOVAGT-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H27F4N3O2/c1-13-10-14-16(6-5-7-18(14)28(13)12-21(23,24)25)26-17-8-9-27(11-15(17)22)19(29)30-20(2,3)4/h5-7,10,15,17,26H,8-9,11-12H2,1-4H3/t15-,17+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 429.46 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 157047683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).