N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-bis(trifluoromethyl)benzamide

C22H25F6N5O — CID 45485061

IUPACN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cc(N(C)C)nc(NC2CCC(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C22H25F6N5O/c1-12-8-18(33(2)3)32-20(29-12)31-17-6-4-16(5-7-17)30-19(34)13-9-14(21(23,24)25)11-15(10-13)22(26,27)28/h8-11,16-17H,4-7H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyYHSRTUXPXLVIAG-UHFFFAOYSA-N
MW489.46 g/mol
LogP5.04
Rot. Bonds5

About N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-bis(trifluoromethyl)benzamide

N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 45485061) has the molecular formula C22H25F6N5O and a molecular weight of 489.46 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID45485061
Molecular FormulaC22H25F6N5O
Molecular Weight489.46 g/mol
Exact Mass489.20
IUPAC NameN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cc(N(C)C)nc(NC2CCC(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C22H25F6N5O/c1-12-8-18(33(2)3)32-20(29-12)31-17-6-4-16(5-7-17)30-19(34)13-9-14(21(23,24)25)11-15(10-13)22(26,27)28/h8-11,16-17H,4-7H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyYHSRTUXPXLVIAG-UHFFFAOYSA-N
XLogP5.04
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 55.04
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)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-bis(trifluoromethyl)benzamide (CID 45485061) is N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-bis(trifluoromethyl)benzamide is Cc1cc(N(C)C)nc(NC2CCC(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is YHSRTUXPXLVIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N5O/c1-12-8-18(33(2)3)32-20(29-12)31-17-6-4-16(5-7-17)30-19(34)13-9-14(21(23,24)25)11-15(10-13)22(26,27)28/h8-11,16-17H,4-7H2,1-3H3,(H,30,34)(H,29,31,32).
What are the key properties of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-bis(trifluoromethyl)benzamide?
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 489.46 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 45485061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).