5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide

C22H24F4N4O3 — CID 176510360

IUPAC5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N[C@@H]2CCCCC2CO)c(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H24F4N4O3/c1-27-20(32)14-8-18(19(28-10-14)29-17-5-3-2-4-12(17)11-31)30-21(33)13-6-15(22(24,25)26)9-16(23)7-13/h6-10,12,17,31H,2-5,11H2,1H3,(H,27,32)(H,28,29)(H,30,33)/t12?,17-/m1/s1
InChIKeyOBTIMIOKTTZZFB-RGUGMKFQSA-N
MW468.45 g/mol
LogP3.81
Rot. Bonds6

About 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide

5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide (PubChem CID 176510360) has the molecular formula C22H24F4N4O3 and a molecular weight of 468.45 g/mol. Its IUPAC name is 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide
PubChem CID176510360
Molecular FormulaC22H24F4N4O3
Molecular Weight468.45 g/mol
Exact Mass468.18
IUPAC Name5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N[C@@H]2CCCCC2CO)c(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H24F4N4O3/c1-27-20(32)14-8-18(19(28-10-14)29-17-5-3-2-4-12(17)11-31)30-21(33)13-6-15(22(24,25)26)9-16(23)7-13/h6-10,12,17,31H,2-5,11H2,1H3,(H,27,32)(H,28,29)(H,30,33)/t12?,17-/m1/s1
InChIKeyOBTIMIOKTTZZFB-RGUGMKFQSA-N
XLogP3.81
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide;cyclohexylmethanol
CID 167512099
6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide
CID 167512030
5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-6-[(2-methyl-4-pyridinyl)amino]pyridine-3-carboxamide
CID 167512571
6-(3-fluoro-2-methoxyanilino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide
CID 167512453
5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-6-(2-oxoquinolin-1-yl)pyridine-3-carboxamide
CID 167512180
5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 167512267
5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 167512259
5-fluoro-2-[[2-(hydroxymethyl)cyclopentyl]amino]pyridine-3-carboxylic acid
CID 114178774
5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-(1,3-oxazol-4-ylmethyl)pyridine-3-carboxamide
CID 167512349
N-[2-(hydroxymethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 103860508
N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide
CID 167512132
N-[(3S)-3-(cyclopentylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620032

Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide (CID 176510360) is 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(N[C@@H]2CCCCC2CO)c(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide?
The InChIKey is OBTIMIOKTTZZFB-RGUGMKFQSA-N. The full InChI is InChI=1S/C22H24F4N4O3/c1-27-20(32)14-8-18(19(28-10-14)29-17-5-3-2-4-12(17)11-31)30-21(33)13-6-15(22(24,25)26)9-16(23)7-13/h6-10,12,17,31H,2-5,11H2,1H3,(H,27,32)(H,28,29)(H,30,33)/t12?,17-/m1/s1.
What are the key properties of 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide?
5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide has a molecular weight of 468.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 176510360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).