methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline

C31H36F6N4O3 — CID 161255932

IUPACmethane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline
SMILESC.C.C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cn1.Cc1ccc(C(=O)O)cn1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O.C7H6F3N.C7H7NO2.3CH4/c1-9-5-6-10(8-18-9)13(20)19-12-4-2-3-11(7-12)14(15,16)17;8-7(9,10)5-2-1-3-6(11)4-5;1-5-2-3-6(4-8-5)7(9)10;;;/h2-8H,1H3,(H,19,20);1-4H,11H2;2-4H,1H3,(H,9,10);3*1H4
InChIKeyVBXLJGGMXOVXMM-UHFFFAOYSA-N
MW626.64 g/mol
LogP8.95
Rot. Bonds3

About methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline

methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline (PubChem CID 161255932) has the molecular formula C31H36F6N4O3 and a molecular weight of 626.64 g/mol. Its IUPAC name is methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline.

Molecular Properties

Compound Namemethane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline
PubChem CID161255932
Molecular FormulaC31H36F6N4O3
Molecular Weight626.64 g/mol
Exact Mass626.27
IUPAC Namemethane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline
SMILESC.C.C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cn1.Cc1ccc(C(=O)O)cn1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O.C7H6F3N.C7H7NO2.3CH4/c1-9-5-6-10(8-18-9)13(20)19-12-4-2-3-11(7-12)14(15,16)17;8-7(9,10)5-2-1-3-6(11)4-5;1-5-2-3-6(4-8-5)7(9)10;;;/h2-8H,1H3,(H,19,20);1-4H,11H2;2-4H,1H3,(H,9,10);3*1H4
InChIKeyVBXLJGGMXOVXMM-UHFFFAOYSA-N
XLogP8.95
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.64
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(S)-6-(((4-(Trifluoromethyl)phenyl)(3-(trifluoromethyl)-pyridin-2-yl)methyl)carbamoyl)nicotinic Acid
CID 86687975
2-[2-[(1S,2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]cyclopentyl]ethyl]pyridine-3-carboxylic acid
CID 132055344
2-(4-((4-Tert-butylphenyl)carbamoyl)phenyl)nicotinic acid
CID 44416759
Methyl 7-[3-({[3-(trifluoromethyl)phenyl]amino}carbonyl)phenyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carboxylate
CID 71736343
7-(3-{[(3-Isopropylphenyl)amino]carbonyl}phenyl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carboxylic acid
CID 71736502
6-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylic acid
CID 118282432
Triflocin
CID 25969
4-[4-[3-(4-Ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid
CID 122193527
4-{[3-(Trifluoromethyl)phenyl]carbamoyl}pyridine-3-carboxylic acid
CID 707324
3-Benzyl-4-(6-(cyclohexylmethyl)nicotinamido)benzoic acid
CID 42628637
6-(3-Amino-5-fluorophenyl)nicotinic acid
CID 71562086
3-[[5-[3-(Hydroxymethyl)phenyl]-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]benzoic acid
CID 172437281

Frequently Asked Questions

What is the IUPAC name of methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline?
The IUPAC name of methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline (CID 161255932) is methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline.
What is the SMILES notation for methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline?
The canonical SMILES for methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline is C.C.C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cn1.Cc1ccc(C(=O)O)cn1.Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline?
The InChIKey is VBXLJGGMXOVXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O.C7H6F3N.C7H7NO2.3CH4/c1-9-5-6-10(8-18-9)13(20)19-12-4-2-3-11(7-12)14(15,16)17;8-7(9,10)5-2-1-3-6(11)4-5;1-5-2-3-6(4-8-5)7(9)10;;;/h2-8H,1H3,(H,19,20);1-4H,11H2;2-4H,1H3,(H,9,10);3*1H4.
What are the key properties of methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline?
methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline has a molecular weight of 626.64 g/mol, XLogP of 8.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline is sourced from PubChem (CID 161255932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).