N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide

C24H27F3N6O2 — CID 67034630

IUPACN-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
SMILESN#Cc1c(N)ncnc1N1CCCC(c2ccc(OC(F)(F)F)c(NC(=O)C3CCCCC3)c2)C1
InChIInChI=1S/C24H27F3N6O2/c25-24(26,27)35-20-9-8-16(11-19(20)32-23(34)15-5-2-1-3-6-15)17-7-4-10-33(13-17)22-18(12-28)21(29)30-14-31-22/h8-9,11,14-15,17H,1-7,10,13H2,(H,32,34)(H2,29,30,31)
InChIKeyATIHIBBUVMGOHZ-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.73
Rot. Bonds5

About N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide

N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide (PubChem CID 67034630) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
PubChem CID67034630
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC NameN-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
SMILESN#Cc1c(N)ncnc1N1CCCC(c2ccc(OC(F)(F)F)c(NC(=O)C3CCCCC3)c2)C1
InChIInChI=1S/C24H27F3N6O2/c25-24(26,27)35-20-9-8-16(11-19(20)32-23(34)15-5-2-1-3-6-15)17-7-4-10-33(13-17)22-18(12-28)21(29)30-14-31-22/h8-9,11,14-15,17H,1-7,10,13H2,(H,32,34)(H2,29,30,31)
InChIKeyATIHIBBUVMGOHZ-UHFFFAOYSA-N
XLogP4.73
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide (CID 67034630) is N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide is N#Cc1c(N)ncnc1N1CCCC(c2ccc(OC(F)(F)F)c(NC(=O)C3CCCCC3)c2)C1.
What is the InChIKey of N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide?
The InChIKey is ATIHIBBUVMGOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c25-24(26,27)35-20-9-8-16(11-19(20)32-23(34)15-5-2-1-3-6-15)17-7-4-10-33(13-17)22-18(12-28)21(29)30-14-31-22/h8-9,11,14-15,17H,1-7,10,13H2,(H,32,34)(H2,29,30,31).
What are the key properties of N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide?
N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide has a molecular weight of 488.51 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(6-amino-5-cyanopyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 67034630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).