tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate

C17H21F3N4O2S — CID 123886627

IUPACtert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(C(F)(F)F)CN(c2ccncc2N=C=S)C1
InChIInChI=1S/C17H21F3N4O2S/c1-16(2,3)26-15(25)23-12-6-11(17(18,19)20)8-24(9-12)14-4-5-21-7-13(14)22-10-27/h4-5,7,11-12H,6,8-9H2,1-3H3,(H,23,25)
InChIKeyZQKFQBSTYLVROM-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.10
Rot. Bonds3

About tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate

tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate (PubChem CID 123886627) has the molecular formula C17H21F3N4O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
PubChem CID123886627
Molecular FormulaC17H21F3N4O2S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC Nametert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(C(F)(F)F)CN(c2ccncc2N=C=S)C1
InChIInChI=1S/C17H21F3N4O2S/c1-16(2,3)26-15(25)23-12-6-11(17(18,19)20)8-24(9-12)14-4-5-21-7-13(14)22-10-27/h4-5,7,11-12H,6,8-9H2,1-3H3,(H,23,25)
InChIKeyZQKFQBSTYLVROM-UHFFFAOYSA-N
XLogP4.10
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 131734135
[7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279618
tert-butyl N-[1-(3-amino-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 58386783
tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 144796887
tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate
CID 89152155
tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate
CID 140648978
[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid
CID 90279653
tert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 123274368
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate
CID 89182986
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
tert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate
CID 123191999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate (CID 123886627) is tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(C(F)(F)F)CN(c2ccncc2N=C=S)C1.
What is the InChIKey of tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The InChIKey is ZQKFQBSTYLVROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2S/c1-16(2,3)26-15(25)23-12-6-11(17(18,19)20)8-24(9-12)14-4-5-21-7-13(14)22-10-27/h4-5,7,11-12H,6,8-9H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate?
tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate has a molecular weight of 402.44 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 123886627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).