4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine

C24H33F4N7O — CID 10075095

IUPAC4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCN1CCC(N(C)c2nc(Nc3ccc(OC(F)(F)F)c(F)c3)nc(NC3CCCCCC3)n2)CC1
InChIInChI=1S/C24H33F4N7O/c1-34-13-11-18(12-14-34)35(2)23-32-21(29-16-7-5-3-4-6-8-16)31-22(33-23)30-17-9-10-20(19(25)15-17)36-24(26,27)28/h9-10,15-16,18H,3-8,11-14H2,1-2H3,(H2,29,30,31,32,33)
InChIKeyYWMHPZYBTOPTLP-UHFFFAOYSA-N
MW511.57 g/mol
LogP5.32
Rot. Bonds7

About 4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine

4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 10075095) has the molecular formula C24H33F4N7O and a molecular weight of 511.57 g/mol. Its IUPAC name is 4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
PubChem CID10075095
Molecular FormulaC24H33F4N7O
Molecular Weight511.57 g/mol
Exact Mass511.27
IUPAC Name4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCN1CCC(N(C)c2nc(Nc3ccc(OC(F)(F)F)c(F)c3)nc(NC3CCCCCC3)n2)CC1
InChIInChI=1S/C24H33F4N7O/c1-34-13-11-18(12-14-34)35(2)23-32-21(29-16-7-5-3-4-6-8-16)31-22(33-23)30-17-9-10-20(19(25)15-17)36-24(26,27)28/h9-10,15-16,18H,3-8,11-14H2,1-2H3,(H2,29,30,31,32,33)
InChIKeyYWMHPZYBTOPTLP-UHFFFAOYSA-N
XLogP5.32
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (CID 10075095) is 4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is CN1CCC(N(C)c2nc(Nc3ccc(OC(F)(F)F)c(F)c3)nc(NC3CCCCCC3)n2)CC1.
What is the InChIKey of 4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is YWMHPZYBTOPTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F4N7O/c1-34-13-11-18(12-14-34)35(2)23-32-21(29-16-7-5-3-4-6-8-16)31-22(33-23)30-17-9-10-20(19(25)15-17)36-24(26,27)28/h9-10,15-16,18H,3-8,11-14H2,1-2H3,(H2,29,30,31,32,33).
What are the key properties of 4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 511.57 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10075095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).