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

C23H27F6N5O — CID 15987265

IUPACN-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cnc(NC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1N(C)C
InChIInChI=1S/C23H27F6N5O/c1-13-11-31-21(33-19(13)34(2)3)32-18-6-4-14(5-7-18)12-30-20(35)15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-11,14,18H,4-7,12H2,1-3H3,(H,30,35)(H,31,32,33)
InChIKeyOOUPDYBXVFKJRL-UHFFFAOYSA-N
MW503.49 g/mol
LogP5.29
Rot. Bonds6

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

N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 15987265) has the molecular formula C23H27F6N5O and a molecular weight of 503.49 g/mol. Its IUPAC name is N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID15987265
Molecular FormulaC23H27F6N5O
Molecular Weight503.49 g/mol
Exact Mass503.21
IUPAC NameN-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cnc(NC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1N(C)C
InChIInChI=1S/C23H27F6N5O/c1-13-11-31-21(33-19(13)34(2)3)32-18-6-4-14(5-7-18)12-30-20(35)15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-11,14,18H,4-7,12H2,1-3H3,(H,30,35)(H,31,32,33)
InChIKeyOOUPDYBXVFKJRL-UHFFFAOYSA-N
XLogP5.29
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 55.29
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]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 15987265) is N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide is Cc1cnc(NC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(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]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is OOUPDYBXVFKJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F6N5O/c1-13-11-31-21(33-19(13)34(2)3)32-18-6-4-14(5-7-18)12-30-20(35)15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-11,14,18H,4-7,12H2,1-3H3,(H,30,35)(H,31,32,33).
What are the key properties of N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 503.49 g/mol, XLogP of 5.29, 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]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 15987265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).