tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride

C68H71ClF9N13O8S2 — CID 159589873

IUPACtert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(Oc3ccc(OC(F)(F)F)cc3)ccn2)CC1.Cl.FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2)cc1.NC1CCN(c2cc(Oc3ccc(OC(F)(F)F)cc3)ccn2)CC1.S=C=Nc1cccnc1
InChIInChI=1S/C23H22F3N5O2S.C22H26F3N3O4.C17H18F3N3O2.C6H4N2S.ClH/c24-23(25,26)33-19-5-3-18(4-6-19)32-20-7-11-28-21(14-20)31-12-8-16(9-13-31)29-22(34)30-17-2-1-10-27-15-17;1-21(2,3)32-20(29)27-15-9-12-28(13-10-15)19-14-18(8-11-26-19)30-16-4-6-17(7-5-16)31-22(23,24)25;18-17(19,20)25-14-3-1-13(2-4-14)24-15-5-8-22-16(11-15)23-9-6-12(21)7-10-23;9-5-8-6-2-1-3-7-4-6;/h1-7,10-11,14-16H,8-9,12-13H2,(H2,29,30,34);4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,27,29);1-5,8,11-12H,6-7,9-10,21H2;1-4H;1H
InChIKeyOFPBOURYMPIHIX-UHFFFAOYSA-N
MW1468.97 g/mol
LogP16.33
Rot. Bonds16

About tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride

tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride (PubChem CID 159589873) has the molecular formula C68H71ClF9N13O8S2 and a molecular weight of 1468.97 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride
PubChem CID159589873
Molecular FormulaC68H71ClF9N13O8S2
Molecular Weight1468.97 g/mol
Exact Mass1467.45
IUPAC Nametert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(Oc3ccc(OC(F)(F)F)cc3)ccn2)CC1.Cl.FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2)cc1.NC1CCN(c2cc(Oc3ccc(OC(F)(F)F)cc3)ccn2)CC1.S=C=Nc1cccnc1
InChIInChI=1S/C23H22F3N5O2S.C22H26F3N3O4.C17H18F3N3O2.C6H4N2S.ClH/c24-23(25,26)33-19-5-3-18(4-6-19)32-20-7-11-28-21(14-20)31-12-8-16(9-13-31)29-22(34)30-17-2-1-10-27-15-17;1-21(2,3)32-20(29)27-15-9-12-28(13-10-15)19-14-18(8-11-26-19)30-16-4-6-17(7-5-16)31-22(23,24)25;18-17(19,20)25-14-3-1-13(2-4-14)24-15-5-8-22-16(11-15)23-9-6-12(21)7-10-23;9-5-8-6-2-1-3-7-4-6;/h1-7,10-11,14-16H,8-9,12-13H2,(H2,29,30,34);4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,27,29);1-5,8,11-12H,6-7,9-10,21H2;1-4H;1H
InChIKeyOFPBOURYMPIHIX-UHFFFAOYSA-N
XLogP16.33
TPSA230.32 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001468.97
LogP ≤ 516.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride with MolForge

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Related Compounds

1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea
CID 148877476
1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine
CID 134813656
1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 147859552
1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 159407189
1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 146928698
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 91811778
1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 134813658
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride
CID 162046922
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride?
The IUPAC name of tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride (CID 159589873) is tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride is CC(C)(C)OC(=O)NC1CCN(c2cc(Oc3ccc(OC(F)(F)F)cc3)ccn2)CC1.Cl.FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2)cc1.NC1CCN(c2cc(Oc3ccc(OC(F)(F)F)cc3)ccn2)CC1.S=C=Nc1cccnc1.
What is the InChIKey of tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride?
The InChIKey is OFPBOURYMPIHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2S.C22H26F3N3O4.C17H18F3N3O2.C6H4N2S.ClH/c24-23(25,26)33-19-5-3-18(4-6-19)32-20-7-11-28-21(14-20)31-12-8-16(9-13-31)29-22(34)30-17-2-1-10-27-15-17;1-21(2,3)32-20(29)27-15-9-12-28(13-10-15)19-14-18(8-11-26-19)30-16-4-6-17(7-5-16)31-22(23,24)25;18-17(19,20)25-14-3-1-13(2-4-14)24-15-5-8-22-16(11-15)23-9-6-12(21)7-10-23;9-5-8-6-2-1-3-7-4-6;/h1-7,10-11,14-16H,8-9,12-13H2,(H2,29,30,34);4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,27,29);1-5,8,11-12H,6-7,9-10,21H2;1-4H;1H.
What are the key properties of tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride?
tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride has a molecular weight of 1468.97 g/mol, XLogP of 16.33, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 159589873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).