[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine

C47H52F14N8O4 — CID 162261562

IUPAC[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine
SMILESCC(C)(C)OC(=O)N1CCC(C(O)c2nccc(C(F)(F)F)c2F)CC1.Fc1cnccc1C(F)(F)F.Nc1cc(CN2CCC(F)(C(=O)N3CCC(C(F)c4nccc(C(F)(F)F)c4F)CC3)CC2)ccn1
InChIInChI=1S/C24H27F6N5O.C17H22F4N2O3.C6H3F4N/c25-19(21-20(26)17(2-8-33-21)24(28,29)30)16-3-9-35(10-4-16)22(36)23(27)5-11-34(12-6-23)14-15-1-7-32-18(31)13-15;1-16(2,3)26-15(25)23-8-5-10(6-9-23)14(24)13-12(18)11(4-7-22-13)17(19,20)21;7-5-3-11-2-1-4(5)6(8,9)10/h1-2,7-8,13,16,19H,3-6,9-12,14H2,(H2,31,32);4,7,10,14,24H,5-6,8-9H2,1-3H3;1-3H
InChIKeyZZHZQTUHRGUBKQ-UHFFFAOYSA-N
MW1058.96 g/mol
LogP10.63
Rot. Bonds7

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine (PubChem CID 162261562) has the molecular formula C47H52F14N8O4 and a molecular weight of 1058.96 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine
PubChem CID162261562
Molecular FormulaC47H52F14N8O4
Molecular Weight1058.96 g/mol
Exact Mass1058.39
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine
SMILESCC(C)(C)OC(=O)N1CCC(C(O)c2nccc(C(F)(F)F)c2F)CC1.Fc1cnccc1C(F)(F)F.Nc1cc(CN2CCC(F)(C(=O)N3CCC(C(F)c4nccc(C(F)(F)F)c4F)CC3)CC2)ccn1
InChIInChI=1S/C24H27F6N5O.C17H22F4N2O3.C6H3F4N/c25-19(21-20(26)17(2-8-33-21)24(28,29)30)16-3-9-35(10-4-16)22(36)23(27)5-11-34(12-6-23)14-15-1-7-32-18(31)13-15;1-16(2,3)26-15(25)23-8-5-10(6-9-23)14(24)13-12(18)11(4-7-22-13)17(19,20)21;7-5-3-11-2-1-4(5)6(8,9)10/h1-2,7-8,13,16,19H,3-6,9-12,14H2,(H2,31,32);4,7,10,14,24H,5-6,8-9H2,1-3H3;1-3H
InChIKeyZZHZQTUHRGUBKQ-UHFFFAOYSA-N
XLogP10.63
TPSA150.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.96
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine with MolForge

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Launch Full Analysis

Related Compounds

N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide
CID 58793952
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone
CID 15986947
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-piperazin-1-ylmethanone
CID 143930920
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone
CID 143495481
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone;methane
CID 172965775
tert-butyl 4-[2-(2-amino-4-pyridinyl)ethyl]piperidine-1-carboxylate
CID 66509368
tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 89384571
[4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone
CID 89125704
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 161016282
tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 89125726
tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 107092697
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]methanone;3,5-difluoropyridine-2-carbaldehyde;3,5-difluoropyridine-2-carbonitrile
CID 158221618

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine (CID 162261562) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine is CC(C)(C)OC(=O)N1CCC(C(O)c2nccc(C(F)(F)F)c2F)CC1.Fc1cnccc1C(F)(F)F.Nc1cc(CN2CCC(F)(C(=O)N3CCC(C(F)c4nccc(C(F)(F)F)c4F)CC3)CC2)ccn1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine?
The InChIKey is ZZHZQTUHRGUBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F6N5O.C17H22F4N2O3.C6H3F4N/c25-19(21-20(26)17(2-8-33-21)24(28,29)30)16-3-9-35(10-4-16)22(36)23(27)5-11-34(12-6-23)14-15-1-7-32-18(31)13-15;1-16(2,3)26-15(25)23-8-5-10(6-9-23)14(24)13-12(18)11(4-7-22-13)17(19,20)21;7-5-3-11-2-1-4(5)6(8,9)10/h1-2,7-8,13,16,19H,3-6,9-12,14H2,(H2,31,32);4,7,10,14,24H,5-6,8-9H2,1-3H3;1-3H.
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine?
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine has a molecular weight of 1058.96 g/mol, XLogP of 10.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[fluoro-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]methanone;tert-butyl 4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-hydroxymethyl]piperidine-1-carboxylate;3-fluoro-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 162261562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).