tert-butyl N-[1-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate

C19H27F3N4O2 — CID 167281389

IUPACtert-butyl N-[1-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(C(F)(F)F)CN(c2c(N)cnc3c2CCC3)C1
InChIInChI=1S/C19H27F3N4O2/c1-18(2,3)28-17(27)25-12-7-11(19(20,21)22)9-26(10-12)16-13-5-4-6-15(13)24-8-14(16)23/h8,11-12H,4-7,9-10,23H2,1-3H3,(H,25,27)
InChIKeyXTOXCIBQGBYQBZ-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl N-[1-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate

tert-butyl N-[1-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate (PubChem CID 167281389) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is tert-butyl N-[1-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
PubChem CID167281389
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Nametert-butyl N-[1-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(C(F)(F)F)CN(c2c(N)cnc3c2CCC3)C1
InChIInChI=1S/C19H27F3N4O2/c1-18(2,3)28-17(27)25-12-7-11(19(20,21)22)9-26(10-12)16-13-5-4-6-15(13)24-8-14(16)23/h8,11-12H,4-7,9-10,23H2,1-3H3,(H,25,27)
InChIKeyXTOXCIBQGBYQBZ-UHFFFAOYSA-N
XLogP3.43
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate (CID 167281389) is tert-butyl N-[1-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(C(F)(F)F)CN(c2c(N)cnc3c2CCC3)C1.
What is the InChIKey of tert-butyl N-[1-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The InChIKey is XTOXCIBQGBYQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c1-18(2,3)28-17(27)25-12-7-11(19(20,21)22)9-26(10-12)16-13-5-4-6-15(13)24-8-14(16)23/h8,11-12H,4-7,9-10,23H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[1-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate?
tert-butyl N-[1-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate has a molecular weight of 400.45 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 167281389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).