N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide

C23H27F6N5O2 — CID 87996448

IUPACN-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1cnc(NC2CCC(CN(C(=O)C(F)(F)F)c3ccc(OC(F)(F)F)cc3)CC2)nc1N(C)C
InChIInChI=1S/C23H27F6N5O2/c1-14-12-30-21(32-19(14)33(2)3)31-16-6-4-15(5-7-16)13-34(20(35)22(24,25)26)17-8-10-18(11-9-17)36-23(27,28)29/h8-12,15-16H,4-7,13H2,1-3H3,(H,30,31,32)
InChIKeyVQOWSOGGRIYOQG-UHFFFAOYSA-N
MW519.49 g/mol
LogP5.32
Rot. Bonds7

About N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide

N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 87996448) has the molecular formula C23H27F6N5O2 and a molecular weight of 519.49 g/mol. Its IUPAC name is N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID87996448
Molecular FormulaC23H27F6N5O2
Molecular Weight519.49 g/mol
Exact Mass519.21
IUPAC NameN-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1cnc(NC2CCC(CN(C(=O)C(F)(F)F)c3ccc(OC(F)(F)F)cc3)CC2)nc1N(C)C
InChIInChI=1S/C23H27F6N5O2/c1-14-12-30-21(32-19(14)33(2)3)31-16-6-4-15(5-7-16)13-34(20(35)22(24,25)26)17-8-10-18(11-9-17)36-23(27,28)29/h8-12,15-16H,4-7,13H2,1-3H3,(H,30,31,32)
InChIKeyVQOWSOGGRIYOQG-UHFFFAOYSA-N
XLogP5.32
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide
CID 87995828
2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23026600
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
CID 87996432
bis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine
CID 87995758
2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23027623
N-(3,4-dichlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide
CID 142677827
4-bromo-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23027283
4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine
CID 87995759
1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 23026586
3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 23026897
2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 174488816
1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027298

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 87996448) is N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide is Cc1cnc(NC2CCC(CN(C(=O)C(F)(F)F)c3ccc(OC(F)(F)F)cc3)CC2)nc1N(C)C.
What is the InChIKey of N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is VQOWSOGGRIYOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F6N5O2/c1-14-12-30-21(32-19(14)33(2)3)31-16-6-4-15(5-7-16)13-34(20(35)22(24,25)26)17-8-10-18(11-9-17)36-23(27,28)29/h8-12,15-16H,4-7,13H2,1-3H3,(H,30,31,32).
What are the key properties of N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide?
N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 519.49 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 87996448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).