4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride

C53H55ClF8N8O3 — CID 167590591

IUPAC4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
SMILESC.C.C.Cl.N#CC1(Cc2ccc(F)c(C(F)(F)F)c2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(Cc2ccc(F)c(C(F)(F)F)c2)CCNCC1.O=C(O)c1cccnc1-c1ccncc1
InChIInChI=1S/C25H20F4N4O.C14H14F4N2.C11H8N2O2.3CH4.ClH/c26-21-4-3-17(14-20(21)25(27,28)29)15-24(16-30)7-12-33(13-8-24)23(34)19-2-1-9-32-22(19)18-5-10-31-11-6-18;15-12-2-1-10(7-11(12)14(16,17)18)8-13(9-19)3-5-20-6-4-13;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;;;;/h1-6,9-11,14H,7-8,12-13,15H2;1-2,7,20H,3-6,8H2;1-7H,(H,14,15);3*1H4;1H
InChIKeyCEHUGWYEYHFKDU-UHFFFAOYSA-N
MW1039.51 g/mol
LogP12.74
Rot. Bonds8

About 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride

4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride (PubChem CID 167590591) has the molecular formula C53H55ClF8N8O3 and a molecular weight of 1039.51 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
PubChem CID167590591
Molecular FormulaC53H55ClF8N8O3
Molecular Weight1039.51 g/mol
Exact Mass1038.40
IUPAC Name4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
SMILESC.C.C.Cl.N#CC1(Cc2ccc(F)c(C(F)(F)F)c2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(Cc2ccc(F)c(C(F)(F)F)c2)CCNCC1.O=C(O)c1cccnc1-c1ccncc1
InChIInChI=1S/C25H20F4N4O.C14H14F4N2.C11H8N2O2.3CH4.ClH/c26-21-4-3-17(14-20(21)25(27,28)29)15-24(16-30)7-12-33(13-8-24)23(34)19-2-1-9-32-22(19)18-5-10-31-11-6-18;15-12-2-1-10(7-11(12)14(16,17)18)8-13(9-19)3-5-20-6-4-13;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;;;;/h1-6,9-11,14H,7-8,12-13,15H2;1-2,7,20H,3-6,8H2;1-7H,(H,14,15);3*1H4;1H
InChIKeyCEHUGWYEYHFKDU-UHFFFAOYSA-N
XLogP12.74
TPSA168.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.51
LogP ≤ 512.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-6-(trifluoromethyl)pyridine-3-carboxamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;6-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride
CID 158867208
methane;6-pyrazin-2-ylpyridine-3-carboxylic acid;6-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-3-carboxamide;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine
CID 159136642
[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-4-pyrazin-2-ylbenzamide;4-pyrazin-2-ylbenzoic acid
CID 159811738
3-[(1S)-1-aminoethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;1,6-naphthyridine-8-carboxylic acid;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 160357061
N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane
CID 161155562
methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline
CID 161255932
[(2R)-2-[(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;pyridine-3-carboxylic acid
CID 161699949
4-(Bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167532651
4-[[2-Fluoro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167538547
4-[(2,6-Difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167542608
Methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167548409
Methane;4-(pyridin-2-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-2-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167561485

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride (CID 167590591) is 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride is C.C.C.Cl.N#CC1(Cc2ccc(F)c(C(F)(F)F)c2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(Cc2ccc(F)c(C(F)(F)F)c2)CCNCC1.O=C(O)c1cccnc1-c1ccncc1.
What is the InChIKey of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride?
The InChIKey is CEHUGWYEYHFKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O.C14H14F4N2.C11H8N2O2.3CH4.ClH/c26-21-4-3-17(14-20(21)25(27,28)29)15-24(16-30)7-12-33(13-8-24)23(34)19-2-1-9-32-22(19)18-5-10-31-11-6-18;15-12-2-1-10(7-11(12)14(16,17)18)8-13(9-19)3-5-20-6-4-13;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;;;;/h1-6,9-11,14H,7-8,12-13,15H2;1-2,7,20H,3-6,8H2;1-7H,(H,14,15);3*1H4;1H.
What are the key properties of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride?
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride has a molecular weight of 1039.51 g/mol, XLogP of 12.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 167590591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).