4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

C25H36F3N7O — CID 90859288

IUPAC4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(C1CCCN1)N(c1ccc(OC)c(C(F)(F)F)c1)c1nc(N)nc(NC2CCCCCC2)n1
InChIInChI=1S/C25H36F3N7O/c1-3-20(19-11-8-14-30-19)35(17-12-13-21(36-2)18(15-17)25(26,27)28)24-33-22(29)32-23(34-24)31-16-9-6-4-5-7-10-16/h12-13,15-16,19-20,30H,3-11,14H2,1-2H3,(H3,29,31,32,33,34)
InChIKeyYPXUSOUQKPLKRG-UHFFFAOYSA-N
MW507.61 g/mol
LogP5.28
Rot. Bonds8

About 4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 90859288) has the molecular formula C25H36F3N7O and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID90859288
Molecular FormulaC25H36F3N7O
Molecular Weight507.61 g/mol
Exact Mass507.29
IUPAC Name4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(C1CCCN1)N(c1ccc(OC)c(C(F)(F)F)c1)c1nc(N)nc(NC2CCCCCC2)n1
InChIInChI=1S/C25H36F3N7O/c1-3-20(19-11-8-14-30-19)35(17-12-13-21(36-2)18(15-17)25(26,27)28)24-33-22(29)32-23(34-24)31-16-9-6-4-5-7-10-16/h12-13,15-16,19-20,30H,3-11,14H2,1-2H3,(H3,29,31,32,33,34)
InChIKeyYPXUSOUQKPLKRG-UHFFFAOYSA-N
XLogP5.28
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 90859288) is 4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is CCC(C1CCCN1)N(c1ccc(OC)c(C(F)(F)F)c1)c1nc(N)nc(NC2CCCCCC2)n1.
What is the InChIKey of 4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is YPXUSOUQKPLKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3N7O/c1-3-20(19-11-8-14-30-19)35(17-12-13-21(36-2)18(15-17)25(26,27)28)24-33-22(29)32-23(34-24)31-16-9-6-4-5-7-10-16/h12-13,15-16,19-20,30H,3-11,14H2,1-2H3,(H3,29,31,32,33,34).
What are the key properties of 4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 507.61 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 90859288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).