N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide

C23H27F6N5O2 — CID 87995828

IUPACN-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide
SMILESCc1cnc(NC2CCC(NC(=O)c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)nc1N(C)C
InChIInChI=1S/C23H27F6N5O2/c1-13-12-30-20(33-18(13)34(2)3)32-17-10-8-16(9-11-17)31-19(35)14-4-6-15(7-5-14)21(36,22(24,25)26)23(27,28)29/h4-7,12,16-17,36H,8-11H2,1-3H3,(H,31,35)(H,30,32,33)
InChIKeyAIZIHNMQCLBYTO-UHFFFAOYSA-N
MW519.49 g/mol
LogP4.32
Rot. Bonds6

About N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide

N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide (PubChem CID 87995828) 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]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide
PubChem CID87995828
Molecular FormulaC23H27F6N5O2
Molecular Weight519.49 g/mol
Exact Mass519.21
IUPAC NameN-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide
SMILESCc1cnc(NC2CCC(NC(=O)c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)nc1N(C)C
InChIInChI=1S/C23H27F6N5O2/c1-13-12-30-20(33-18(13)34(2)3)32-17-10-8-16(9-11-17)31-19(35)14-4-6-15(7-5-14)21(36,22(24,25)26)23(27,28)29/h4-7,12,16-17,36H,8-11H2,1-3H3,(H,31,35)(H,30,32,33)
InChIKeyAIZIHNMQCLBYTO-UHFFFAOYSA-N
XLogP4.32
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.49
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23027283
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
CID 87996432
2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23027623
1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027298
N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide
CID 174488834
3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 23026897
2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23026600
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
1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 23026586
1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 23027849
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 23026609
2-(2-bromophenoxy)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide
CID 23026734

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide?
The IUPAC name of 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) is N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide?
The canonical SMILES for N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide is Cc1cnc(NC2CCC(NC(=O)c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)nc1N(C)C.
What is the InChIKey of N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide?
The InChIKey is AIZIHNMQCLBYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F6N5O2/c1-13-12-30-20(33-18(13)34(2)3)32-17-10-8-16(9-11-17)31-19(35)14-4-6-15(7-5-14)21(36,22(24,25)26)23(27,28)29/h4-7,12,16-17,36H,8-11H2,1-3H3,(H,31,35)(H,30,32,33).
What are the key properties of N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide?
N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide has a molecular weight of 519.49 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 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]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 87995828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).