methane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C57H67F3N8O5 — CID 167669886

IUPACmethane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC.C.C.N#CC1(CCCc2ccccc2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(CCCc2ccccc2)CCNCC1.O=C(O)C(F)(F)F.O=C(O)c1cccnc1-c1ccncc1
InChIInChI=1S/C26H26N4O.C15H20N2.C11H8N2O2.C2HF3O2.3CH4/c27-20-26(12-4-8-21-6-2-1-3-7-21)13-18-30(19-14-26)25(31)23-9-5-15-29-24(23)22-10-16-28-17-11-22;16-13-15(9-11-17-12-10-15)8-4-7-14-5-2-1-3-6-14;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;3-2(4,5)1(6)7;;;/h1-3,5-7,9-11,15-17H,4,8,12-14,18-19H2;1-3,5-6,17H,4,7-12H2;1-7H,(H,14,15);(H,6,7);3*1H4
InChIKeyGQUCZRHWSSDNIX-UHFFFAOYSA-N
MW1001.21 g/mol
LogP12.20
Rot. Bonds12

About methane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

methane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167669886) has the molecular formula C57H67F3N8O5 and a molecular weight of 1001.21 g/mol. Its IUPAC name is methane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167669886
Molecular FormulaC57H67F3N8O5
Molecular Weight1001.21 g/mol
Exact Mass1000.52
IUPAC Namemethane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC.C.C.N#CC1(CCCc2ccccc2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(CCCc2ccccc2)CCNCC1.O=C(O)C(F)(F)F.O=C(O)c1cccnc1-c1ccncc1
InChIInChI=1S/C26H26N4O.C15H20N2.C11H8N2O2.C2HF3O2.3CH4/c27-20-26(12-4-8-21-6-2-1-3-7-21)13-18-30(19-14-26)25(31)23-9-5-15-29-24(23)22-10-16-28-17-11-22;16-13-15(9-11-17-12-10-15)8-4-7-14-5-2-1-3-6-14;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;3-2(4,5)1(6)7;;;/h1-3,5-7,9-11,15-17H,4,8,12-14,18-19H2;1-3,5-6,17H,4,7-12H2;1-7H,(H,14,15);(H,6,7);3*1H4
InChIKeyGQUCZRHWSSDNIX-UHFFFAOYSA-N
XLogP12.20
TPSA206.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.21
LogP ≤ 512.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[[6-(3-Fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 90747327
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
[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
6-Ethenylpyridine-3-carboxylic acid;2-(6-ethenyl-3-pyridinyl)acetic acid;(6-ethenyl-3-pyridinyl)methanamine;2-[2-[(6-ethenyl-3-pyridinyl)methylamino]-2-oxoethoxy]acetic acid;3-(6-ethenyl-3-pyridinyl)propanoic acid;2-ethenyl-5-(trifluoromethyl)pyridine-4-carboxylic acid;6-ethenyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 161267007
[(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

Frequently Asked Questions

What is the IUPAC name of methane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of methane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167669886) is methane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for methane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is C.C.C.N#CC1(CCCc2ccccc2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(CCCc2ccccc2)CCNCC1.O=C(O)C(F)(F)F.O=C(O)c1cccnc1-c1ccncc1.
What is the InChIKey of methane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GQUCZRHWSSDNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O.C15H20N2.C11H8N2O2.C2HF3O2.3CH4/c27-20-26(12-4-8-21-6-2-1-3-7-21)13-18-30(19-14-26)25(31)23-9-5-15-29-24(23)22-10-16-28-17-11-22;16-13-15(9-11-17-12-10-15)8-4-7-14-5-2-1-3-6-14;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;3-2(4,5)1(6)7;;;/h1-3,5-7,9-11,15-17H,4,8,12-14,18-19H2;1-3,5-6,17H,4,7-12H2;1-7H,(H,14,15);(H,6,7);3*1H4.
What are the key properties of methane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
methane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1001.21 g/mol, XLogP of 12.20, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-(3-phenylpropyl)piperidine-4-carbonitrile;4-(3-phenylpropyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167669886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).