2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane

C26H35F4N5O — CID 170950282

IUPAC2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane
SMILESCC.Cc1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC(C(F)F)CC2)c1
InChIInChI=1S/C24H29F4N5O.C2H6/c1-15-3-4-18(19(13-15)32-9-5-17(6-10-32)21(25)26)22(34)30-20-14-16(2)29-23(31-20)33-11-7-24(27,28)8-12-33;1-2/h3-4,13-14,17,21H,5-12H2,1-2H3,(H,29,30,31,34);1-2H3
InChIKeyRTMGOXJGRHQZQF-UHFFFAOYSA-N
MW509.59 g/mol
LogP6.09
Rot. Bonds5

About 2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane

2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane (PubChem CID 170950282) has the molecular formula C26H35F4N5O and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane.

Molecular Properties

Compound Name2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane
PubChem CID170950282
Molecular FormulaC26H35F4N5O
Molecular Weight509.59 g/mol
Exact Mass509.28
IUPAC Name2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane
SMILESCC.Cc1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC(C(F)F)CC2)c1
InChIInChI=1S/C24H29F4N5O.C2H6/c1-15-3-4-18(19(13-15)32-9-5-17(6-10-32)21(25)26)22(34)30-20-14-16(2)29-23(31-20)33-11-7-24(27,28)8-12-33;1-2/h3-4,13-14,17,21H,5-12H2,1-2H3,(H,29,30,31,34);1-2H3
InChIKeyRTMGOXJGRHQZQF-UHFFFAOYSA-N
XLogP6.09
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3,4-dihydro-1H-benzo[b]azepine-2,5-dione
CID 11237664
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
7-methyl-2-[(4-methyl-6-phenyl-2-pyrimidinyl)amino]-1H-quinazolin-4-one
CID 135426178
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850
4-Methyl-n-phenyl-3-((3-(4-pyrimidinyl)-2-pyridinyl)amino)benzamide
CID 11617856
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 11648060
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)benzamide
CID 11678175
[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-piperidyl]methanone
CID 502259
N-(3,5-bis(trifluoromethyl) phenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A8)
CID 76401488
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 655169
Dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium
CID 24916922

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane?
The IUPAC name of 2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane (CID 170950282) is 2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane.
What is the SMILES notation for 2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane?
The canonical SMILES for 2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane is CC.Cc1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC(C(F)F)CC2)c1.
What is the InChIKey of 2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane?
The InChIKey is RTMGOXJGRHQZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F4N5O.C2H6/c1-15-3-4-18(19(13-15)32-9-5-17(6-10-32)21(25)26)22(34)30-20-14-16(2)29-23(31-20)33-11-7-24(27,28)8-12-33;1-2/h3-4,13-14,17,21H,5-12H2,1-2H3,(H,29,30,31,34);1-2H3.
What are the key properties of 2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane?
2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane has a molecular weight of 509.59 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane is sourced from PubChem (CID 170950282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).