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

C53H57ClF6N8O3 — CID 167620142

IUPACmethane;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride
SMILESC.C.C.Cl.N#CC1(Cc2cccc(C(F)(F)F)c2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(Cc2cccc(C(F)(F)F)c2)CCNCC1.O=C(O)c1cccnc1-c1ccncc1
InChIInChI=1S/C25H21F3N4O.C14H15F3N2.C11H8N2O2.3CH4.ClH/c26-25(27,28)20-4-1-3-18(15-20)16-24(17-29)8-13-32(14-9-24)23(33)21-5-2-10-31-22(21)19-6-11-30-12-7-19;15-14(16,17)12-3-1-2-11(8-12)9-13(10-18)4-6-19-7-5-13;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;;;;/h1-7,10-12,15H,8-9,13-14,16H2;1-3,8,19H,4-7,9H2;1-7H,(H,14,15);3*1H4;1H
InChIKeyPSJJDSNWTXTDND-UHFFFAOYSA-N
MW1003.53 g/mol
LogP12.46
Rot. Bonds8

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

methane;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride (PubChem CID 167620142) has the molecular formula C53H57ClF6N8O3 and a molecular weight of 1003.53 g/mol. Its IUPAC name is methane;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Namemethane;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride
PubChem CID167620142
Molecular FormulaC53H57ClF6N8O3
Molecular Weight1003.53 g/mol
Exact Mass1002.41
IUPAC Namemethane;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride
SMILESC.C.C.Cl.N#CC1(Cc2cccc(C(F)(F)F)c2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(Cc2cccc(C(F)(F)F)c2)CCNCC1.O=C(O)c1cccnc1-c1ccncc1
InChIInChI=1S/C25H21F3N4O.C14H15F3N2.C11H8N2O2.3CH4.ClH/c26-25(27,28)20-4-1-3-18(15-20)16-24(17-29)8-13-32(14-9-24)23(33)21-5-2-10-31-22(21)19-6-11-30-12-7-19;15-14(16,17)12-3-1-2-11(8-12)9-13(10-18)4-6-19-7-5-13;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;;;;/h1-7,10-12,15H,8-9,13-14,16H2;1-3,8,19H,4-7,9H2;1-7H,(H,14,15);3*1H4;1H
InChIKeyPSJJDSNWTXTDND-UHFFFAOYSA-N
XLogP12.46
TPSA168.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.53
LogP ≤ 512.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline
CID 157395279
6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline
CID 157722083
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
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 159487357
[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
Tert-butyl 4-[5-cyano-2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-cyano-2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 160056896
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

Frequently Asked Questions

What is the IUPAC name of methane;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride?
The IUPAC name of methane;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride (CID 167620142) is methane;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride.
What is the SMILES notation for methane;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride?
The canonical SMILES for methane;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride is C.C.C.Cl.N#CC1(Cc2cccc(C(F)(F)F)c2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(Cc2cccc(C(F)(F)F)c2)CCNCC1.O=C(O)c1cccnc1-c1ccncc1.
What is the InChIKey of methane;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride?
The InChIKey is PSJJDSNWTXTDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O.C14H15F3N2.C11H8N2O2.3CH4.ClH/c26-25(27,28)20-4-1-3-18(15-20)16-24(17-29)8-13-32(14-9-24)23(33)21-5-2-10-31-22(21)19-6-11-30-12-7-19;15-14(16,17)12-3-1-2-11(8-12)9-13(10-18)4-6-19-7-5-13;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;;;;/h1-7,10-12,15H,8-9,13-14,16H2;1-3,8,19H,4-7,9H2;1-7H,(H,14,15);3*1H4;1H.
What are the key properties of methane;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride?
methane;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride has a molecular weight of 1003.53 g/mol, XLogP of 12.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 167620142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).