2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol

C40H54F12N8O3 — CID 158083018

IUPAC2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
SMILESC.C.CCCCN1N=C(C(F)(F)F)CC1=O.CCCCn1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.OC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H22F6N4O.C11H13F3N2O.C8H11F3N2O.2CH4/c1-2-3-8-29-17(11-15(27-29)19(23,24)25)30-14-6-9-28(10-7-14)16-5-4-13(12-26-16)18(20,21)22;12-11(13,14)8-1-2-10(15-7-8)16-5-3-9(17)4-6-16;1-2-3-4-13-7(14)5-6(12-13)8(9,10)11;;/h4-5,11-12,14H,2-3,6-10H2,1H3;1-2,7,9,17H,3-6H2;2-5H2,1H3;2*1H4
InChIKeyFNEJFARGRLKCJD-UHFFFAOYSA-N
MW922.90 g/mol
LogP10.43
Rot. Bonds10

About 2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol

2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol (PubChem CID 158083018) has the molecular formula C40H54F12N8O3 and a molecular weight of 922.90 g/mol. Its IUPAC name is 2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
PubChem CID158083018
Molecular FormulaC40H54F12N8O3
Molecular Weight922.90 g/mol
Exact Mass922.41
IUPAC Name2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
SMILESC.C.CCCCN1N=C(C(F)(F)F)CC1=O.CCCCn1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.OC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H22F6N4O.C11H13F3N2O.C8H11F3N2O.2CH4/c1-2-3-8-29-17(11-15(27-29)19(23,24)25)30-14-6-9-28(10-7-14)16-5-4-13(12-26-16)18(20,21)22;12-11(13,14)8-1-2-10(15-7-8)16-5-3-9(17)4-6-16;1-2-3-4-13-7(14)5-6(12-13)8(9,10)11;;/h4-5,11-12,14H,2-3,6-10H2,1H3;1-2,7,9,17H,3-6H2;2-5H2,1H3;2*1H4
InChIKeyFNEJFARGRLKCJD-UHFFFAOYSA-N
XLogP10.43
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.90
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol with MolForge

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Related Compounds

(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)(4-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)piperidin-1-yl)methanone
CID 91811573
2-[4-[1-(Ethoxymethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59356381
2-[4-[2-Butyl-5-(trifluoromethyl)pyrazol-3-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59356386
2-[4-[2-(Ethoxymethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59356390
Ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]oxypyrazole-1-carboxylate
CID 59356393
2-[3,3-Dimethyl-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59356395
2-[4-[2-Methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59356408
1-[3-(Trifluoromethyl)-5-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one
CID 59356411
2-[4-[2-Propyl-5-(trifluoromethyl)pyrazol-3-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 71495405
2-[(3S,4S)-4-[2-butyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 71495493
2-[(3S,4S)-3-methyl-4-[2-pyridin-2-yl-5-(trifluoromethyl)pyrazol-3-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 71495495
2-[(3S,4R)-4-[2-butyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 71495594

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
The IUPAC name of 2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol (CID 158083018) is 2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
The canonical SMILES for 2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol is C.C.CCCCN1N=C(C(F)(F)F)CC1=O.CCCCn1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
The InChIKey is FNEJFARGRLKCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N4O.C11H13F3N2O.C8H11F3N2O.2CH4/c1-2-3-8-29-17(11-15(27-29)19(23,24)25)30-14-6-9-28(10-7-14)16-5-4-13(12-26-16)18(20,21)22;12-11(13,14)8-1-2-10(15-7-8)16-5-3-9(17)4-6-16;1-2-3-4-13-7(14)5-6(12-13)8(9,10)11;;/h4-5,11-12,14H,2-3,6-10H2,1H3;1-2,7,9,17H,3-6H2;2-5H2,1H3;2*1H4.
What are the key properties of 2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol has a molecular weight of 922.90 g/mol, XLogP of 10.43, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 158083018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).