N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C24H29F6N5O3 — CID 87995707

IUPACN-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(NC2CCC(NC(=O)c3cccc(C(F)(F)F)c3)CC2)nc(N(C)C)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28F3N5O.C2HF3O2/c1-13-14(2)26-21(29-19(13)30(3)4)28-18-10-8-17(9-11-18)27-20(31)15-6-5-7-16(12-15)22(23,24)25;3-2(4,5)1(6)7/h5-7,12,17-18H,8-11H2,1-4H3,(H,27,31)(H,26,28,29);(H,6,7)
InChIKeyBSXMWKMLVIEZFW-UHFFFAOYSA-N
MW549.52 g/mol
LogP4.96
Rot. Bonds5

About N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 87995707) has the molecular formula C24H29F6N5O3 and a molecular weight of 549.52 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID87995707
Molecular FormulaC24H29F6N5O3
Molecular Weight549.52 g/mol
Exact Mass549.22
IUPAC NameN-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(NC2CCC(NC(=O)c3cccc(C(F)(F)F)c3)CC2)nc(N(C)C)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28F3N5O.C2HF3O2/c1-13-14(2)26-21(29-19(13)30(3)4)28-18-10-8-17(9-11-18)27-20(31)15-6-5-7-16(12-15)22(23,24)25;3-2(4,5)1(6)7/h5-7,12,17-18H,8-11H2,1-4H3,(H,27,31)(H,26,28,29);(H,6,7)
InChIKeyBSXMWKMLVIEZFW-UHFFFAOYSA-N
XLogP4.96
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.52
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 162306900
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid
CID 162311266
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
3-benzoyl-N-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]benzamide
CID 23026622
N-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 23026918
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3-methylbenzamide
CID 45485077
N-(4-aminocyclohexyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 119478233
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 162304567
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69477920
3-[[3-(trifluoromethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 66030146
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
CID 87996432
3-tert-butyl-N-cyclopropylbenzamide
CID 59732225

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 87995707) is N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is Cc1nc(NC2CCC(NC(=O)c3cccc(C(F)(F)F)c3)CC2)nc(N(C)C)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BSXMWKMLVIEZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O.C2HF3O2/c1-13-14(2)26-21(29-19(13)30(3)4)28-18-10-8-17(9-11-18)27-20(31)15-6-5-7-16(12-15)22(23,24)25;3-2(4,5)1(6)7/h5-7,12,17-18H,8-11H2,1-4H3,(H,27,31)(H,26,28,29);(H,6,7).
What are the key properties of N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 549.52 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87995707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).