tert-butyl 4-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate

C18H32F3N3O2 — CID 177321199

IUPACtert-butyl 4-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNC2(C(F)(F)F)CCNCC2)CC1
InChIInChI=1S/C18H32F3N3O2/c1-16(2,3)26-15(25)24-12-5-14(6-13-24)4-9-23-17(18(19,20)21)7-10-22-11-8-17/h14,22-23H,4-13H2,1-3H3
InChIKeyYNMHGFYHBYWXGZ-UHFFFAOYSA-N
MW379.47 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl 4-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 177321199) has the molecular formula C18H32F3N3O2 and a molecular weight of 379.47 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID177321199
Molecular FormulaC18H32F3N3O2
Molecular Weight379.47 g/mol
Exact Mass379.24
IUPAC Nametert-butyl 4-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNC2(C(F)(F)F)CCNCC2)CC1
InChIInChI=1S/C18H32F3N3O2/c1-16(2,3)26-15(25)24-12-5-14(6-13-24)4-9-23-17(18(19,20)21)7-10-22-11-8-17/h14,22-23H,4-13H2,1-3H3
InChIKeyYNMHGFYHBYWXGZ-UHFFFAOYSA-N
XLogP3.30
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-amino-4-(trifluoromethyl)piperidine-1-carboxylate
CID 21054728
tert-Butyl 4-(1-amino-2,2,2-trifluoroethyl)piperidine-1-carboxylate
CID 49759504
tert-butyl 4-(2-Aminoethyl)-3,3-difluoropiperidine-1-carboxylate
CID 84807400
Tert-butyl 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 105514506
Tert-butyl 4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 72207469
Tert-butyl 4-methyl-1,4,9-triazaspiro[5.5]undecane-1-carboxylate
CID 82379324
tert-butyl N-(4-(difluoromethyl)piperidin-4-yl)carbamate
CID 84729003
Tert-butyl 4-amino-4-(difluoromethyl)piperidine-1-carboxylate
CID 84729004
tert-butyl N-(3,3-difluoro-4-methylpiperidin-4-yl)carbamate
CID 84803909
tert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
CID 97172247
Tert-butyl 4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate
CID 72105689
tert-butyl 4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]piperidine-1-carboxylate
CID 95972970

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate (CID 177321199) is tert-butyl 4-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNC2(C(F)(F)F)CCNCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is YNMHGFYHBYWXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N3O2/c1-16(2,3)26-15(25)24-12-5-14(6-13-24)4-9-23-17(18(19,20)21)7-10-22-11-8-17/h14,22-23H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 379.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 177321199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).