tert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride

C107H132ClF12N21O6S4 — CID 159319746

IUPACtert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride
SMILESC.C.C.CC(C)(C)OC(=O)N1CCCC(N)C1.Cc1cc(C)nc(N)c1.Cc1cc(C)nc(NC(=S)N2CCCC(CC(=O)c3cccc(C(F)(F)F)c3)C2)c1.Cc1cc(C)nc(NC(=S)n2ccnc2)c1.Cc1cc(C)nc(NC(=S)n2ccnc2)c1.O=C(CC1CCCNC1)c1cccc(C(F)(F)F)c1.O=C(CC1CCCNC1)c1cccc(C(F)(F)F)c1.O=C(Cl)c1cccc(C(F)(F)F)c1.S=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C22H24F3N3OS.2C14H16F3NO.2C11H12N4S.C10H20N2O2.C8H4ClF3O.C7H6N4S.C7H10N2.3CH4/c1-14-9-15(2)26-20(10-14)27-21(30)28-8-4-5-16(13-28)11-19(29)17-6-3-7-18(12-17)22(23,24)25;2*15-14(16,17)12-5-1-4-11(8-12)13(19)7-10-3-2-6-18-9-10;2*1-8-5-9(2)13-10(6-8)14-11(16)15-4-3-12-7-15;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;9-7(13)5-2-1-3-6(4-5)8(10,11)12;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-5-3-6(2)9-7(8)4-5;;;/h3,6-7,9-10,12,16H,4-5,8,11,13H2,1-2H3,(H,26,27,30);2*1,4-5,8,10,18H,2-3,6-7,9H2;2*3-7H,1-2H3,(H,13,14,16);8H,4-7,11H2,1-3H3;1-4H;1-6H;3-4H,1-2H3,(H2,8,9);3*1H4
InChIKeyLDPKXOJYSADYQE-UHFFFAOYSA-N
MW2200.07 g/mol
LogP24.61
Rot. Bonds13

About tert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride

tert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride (PubChem CID 159319746) has the molecular formula C107H132ClF12N21O6S4 and a molecular weight of 2200.07 g/mol. Its IUPAC name is tert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Nametert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride
PubChem CID159319746
Molecular FormulaC107H132ClF12N21O6S4
Molecular Weight2200.07 g/mol
Exact Mass2197.90
IUPAC Nametert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride
SMILESC.C.C.CC(C)(C)OC(=O)N1CCCC(N)C1.Cc1cc(C)nc(N)c1.Cc1cc(C)nc(NC(=S)N2CCCC(CC(=O)c3cccc(C(F)(F)F)c3)C2)c1.Cc1cc(C)nc(NC(=S)n2ccnc2)c1.Cc1cc(C)nc(NC(=S)n2ccnc2)c1.O=C(CC1CCCNC1)c1cccc(C(F)(F)F)c1.O=C(CC1CCCNC1)c1cccc(C(F)(F)F)c1.O=C(Cl)c1cccc(C(F)(F)F)c1.S=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C22H24F3N3OS.2C14H16F3NO.2C11H12N4S.C10H20N2O2.C8H4ClF3O.C7H6N4S.C7H10N2.3CH4/c1-14-9-15(2)26-20(10-14)27-21(30)28-8-4-5-16(13-28)11-19(29)17-6-3-7-18(12-17)22(23,24)25;2*15-14(16,17)12-5-1-4-11(8-12)13(19)7-10-3-2-6-18-9-10;2*1-8-5-9(2)13-10(6-8)14-11(16)15-4-3-12-7-15;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;9-7(13)5-2-1-3-6(4-5)8(10,11)12;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-5-3-6(2)9-7(8)4-5;;;/h3,6-7,9-10,12,16H,4-5,8,11,13H2,1-2H3,(H,26,27,30);2*1,4-5,8,10,18H,2-3,6-7,9H2;2*3-7H,1-2H3,(H,13,14,16);8H,4-7,11H2,1-3H3;1-4H;1-6H;3-4H,1-2H3,(H2,8,9);3*1H4
InChIKeyLDPKXOJYSADYQE-UHFFFAOYSA-N
XLogP24.61
TPSA336.09 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds13
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002200.07
LogP ≤ 524.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze tert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride with MolForge

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Related Compounds

3-(1,1-difluoroethyl)-N-[1-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperidin-3-yl]benzamide;[3-(1,1-difluoroethyl)phenyl]-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]methanone;1-[3-(1,1-difluoroethyl)phenyl]-2-[1-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperidin-4-yl]ethanone;1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione;bis([1-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperidin-4-yl]-piperidin-1-ylmethanone);ethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioyl]piperazine-1-carboxylate;methane
CID 163666004
tert-butyl 3-[2-[(6-methyl-2-pyridinyl)amino]ethyl]piperidine-1-carboxylate
CID 133483087
tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 130474740
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
2-(azetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 116582339
N-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-3-yl]acetamide
CID 134118268
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172498
tert-butyl (3S)-3-(imidazole-1-carbonylamino)piperidine-1-carboxylate
CID 57462892
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl (3R)-3-[(4-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 41083455
1-(3-aminopiperidin-1-yl)-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119379948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride?
The IUPAC name of tert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride (CID 159319746) is tert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for tert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for tert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride is C.C.C.CC(C)(C)OC(=O)N1CCCC(N)C1.Cc1cc(C)nc(N)c1.Cc1cc(C)nc(NC(=S)N2CCCC(CC(=O)c3cccc(C(F)(F)F)c3)C2)c1.Cc1cc(C)nc(NC(=S)n2ccnc2)c1.Cc1cc(C)nc(NC(=S)n2ccnc2)c1.O=C(CC1CCCNC1)c1cccc(C(F)(F)F)c1.O=C(CC1CCCNC1)c1cccc(C(F)(F)F)c1.O=C(Cl)c1cccc(C(F)(F)F)c1.S=C(n1ccnc1)n1ccnc1.
What is the InChIKey of tert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride?
The InChIKey is LDPKXOJYSADYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3OS.2C14H16F3NO.2C11H12N4S.C10H20N2O2.C8H4ClF3O.C7H6N4S.C7H10N2.3CH4/c1-14-9-15(2)26-20(10-14)27-21(30)28-8-4-5-16(13-28)11-19(29)17-6-3-7-18(12-17)22(23,24)25;2*15-14(16,17)12-5-1-4-11(8-12)13(19)7-10-3-2-6-18-9-10;2*1-8-5-9(2)13-10(6-8)14-11(16)15-4-3-12-7-15;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;9-7(13)5-2-1-3-6(4-5)8(10,11)12;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-5-3-6(2)9-7(8)4-5;;;/h3,6-7,9-10,12,16H,4-5,8,11,13H2,1-2H3,(H,26,27,30);2*1,4-5,8,10,18H,2-3,6-7,9H2;2*3-7H,1-2H3,(H,13,14,16);8H,4-7,11H2,1-3H3;1-4H;1-6H;3-4H,1-2H3,(H2,8,9);3*1H4.
What are the key properties of tert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride?
tert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride has a molecular weight of 2200.07 g/mol, XLogP of 24.61, 13 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 159319746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).