[(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate

C12H15F3N4O2 — CID 90281116

IUPAC[(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
SMILESNC(=O)O[C@@]1(c2ccncc2N)CNC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)7-3-11(6-19-4-7,21-10(17)20)8-1-2-18-5-9(8)16/h1-2,5,7,19H,3-4,6,16H2,(H2,17,20)/t7-,11-/m1/s1
InChIKeyCGFOSQWTSARTRN-RDDDGLTNSA-N
MW304.27 g/mol
LogP1.13
Rot. Bonds2

About [(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate

[(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate (PubChem CID 90281116) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is [(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
PubChem CID90281116
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name[(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
SMILESNC(=O)O[C@@]1(c2ccncc2N)CNC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)7-3-11(6-19-4-7,21-10(17)20)8-1-2-18-5-9(8)16/h1-2,5,7,19H,3-4,6,16H2,(H2,17,20)/t7-,11-/m1/s1
InChIKeyCGFOSQWTSARTRN-RDDDGLTNSA-N
XLogP1.13
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Sdccgsbi-0662537.P001
CID 134792315
CID 134793872
CID 134793872
methyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate
CID 134797118
(+/-)-4-(2-(trifluoromethyl)tetrahydro-2H-pyran-2-yl)pyridin-3-amine
CID 66652583
spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 68830991
(2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate
CID 68830993
[(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
CID 90281009
[(3S,5R)-3-(2-fluoro-3-nitro-4-pyridinyl)-5-methylpiperidin-3-yl] carbamate
CID 124110292
[4-(4,4-Difluoropiperidin-3-yl)-2-pyridinyl]methyl carbamate
CID 175468545
ethane;4-methyl-4-prop-1-ynyl-1H-pyrido[3,4-d][1,3]oxazin-2-one
CID 53865329
4-methyl-4-prop-1-ynyl-1H-pyrido[3,4-d][1,3]oxazin-2-one
CID 53865330
spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66662073

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate?
The IUPAC name of [(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate (CID 90281116) is [(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate.
What is the SMILES notation for [(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate?
The canonical SMILES for [(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate is NC(=O)O[C@@]1(c2ccncc2N)CNC[C@H](C(F)(F)F)C1.
What is the InChIKey of [(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate?
The InChIKey is CGFOSQWTSARTRN-RDDDGLTNSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c13-12(14,15)7-3-11(6-19-4-7,21-10(17)20)8-1-2-18-5-9(8)16/h1-2,5,7,19H,3-4,6,16H2,(H2,17,20)/t7-,11-/m1/s1.
What are the key properties of [(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate?
[(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate has a molecular weight of 304.27 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate is sourced from PubChem (CID 90281116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).