N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethyl)benzamide

C22H28F3N5O — CID 45485002

IUPACN-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethyl)benzamide
SMILESCc1cnc(NC2CCC(CNC(=O)c3cccc(C(F)(F)F)c3)CC2)nc1N(C)C
InChIInChI=1S/C22H28F3N5O/c1-14-12-27-21(29-19(14)30(2)3)28-18-9-7-15(8-10-18)13-26-20(31)16-5-4-6-17(11-16)22(23,24)25/h4-6,11-12,15,18H,7-10,13H2,1-3H3,(H,26,31)(H,27,28,29)
InChIKeyFKYPUBARQZUEOV-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.27
Rot. Bonds6

About N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethyl)benzamide

N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 45485002) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID45485002
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC NameN-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethyl)benzamide
SMILESCc1cnc(NC2CCC(CNC(=O)c3cccc(C(F)(F)F)c3)CC2)nc1N(C)C
InChIInChI=1S/C22H28F3N5O/c1-14-12-27-21(29-19(14)30(2)3)28-18-9-7-15(8-10-18)13-26-20(31)16-5-4-6-17(11-16)22(23,24)25/h4-6,11-12,15,18H,7-10,13H2,1-3H3,(H,26,31)(H,27,28,29)
InChIKeyFKYPUBARQZUEOV-UHFFFAOYSA-N
XLogP4.27
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethyl)benzamide (CID 45485002) is N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethyl)benzamide is Cc1cnc(NC2CCC(CNC(=O)c3cccc(C(F)(F)F)c3)CC2)nc1N(C)C.
What is the InChIKey of N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FKYPUBARQZUEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-14-12-27-21(29-19(14)30(2)3)28-18-9-7-15(8-10-18)13-26-20(31)16-5-4-6-17(11-16)22(23,24)25/h4-6,11-12,15,18H,7-10,13H2,1-3H3,(H,26,31)(H,27,28,29).
What are the key properties of N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethyl)benzamide?
N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 435.49 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 45485002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).