4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

C24H33ClF3N7O — CID 69209886

IUPAC4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(Nc1nc(NCC2CCCCC2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1)C1CCCN1
InChIInChI=1S/C24H33ClF3N7O/c1-2-18(19-9-6-12-29-19)32-23-34-21(30-14-15-7-4-3-5-8-15)33-22(35-23)31-16-10-11-20(17(25)13-16)36-24(26,27)28/h10-11,13,15,18-19,29H,2-9,12,14H2,1H3,(H3,30,31,32,33,34,35)
InChIKeyJPGGLHWNCZBWKU-UHFFFAOYSA-N
MW528.02 g/mol
LogP6.10
Rot. Bonds10

About 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 69209886) has the molecular formula C24H33ClF3N7O and a molecular weight of 528.02 g/mol. Its IUPAC name is 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID69209886
Molecular FormulaC24H33ClF3N7O
Molecular Weight528.02 g/mol
Exact Mass527.24
IUPAC Name4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(Nc1nc(NCC2CCCCC2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1)C1CCCN1
InChIInChI=1S/C24H33ClF3N7O/c1-2-18(19-9-6-12-29-19)32-23-34-21(30-14-15-7-4-3-5-8-15)33-22(35-23)31-16-10-11-20(17(25)13-16)36-24(26,27)28/h10-11,13,15,18-19,29H,2-9,12,14H2,1H3,(H3,30,31,32,33,34,35)
InChIKeyJPGGLHWNCZBWKU-UHFFFAOYSA-N
XLogP6.10
TPSA96.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.02
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 69209886) is 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is CCC(Nc1nc(NCC2CCCCC2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1)C1CCCN1.
What is the InChIKey of 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is JPGGLHWNCZBWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClF3N7O/c1-2-18(19-9-6-12-29-19)32-23-34-21(30-14-15-7-4-3-5-8-15)33-22(35-23)31-16-10-11-20(17(25)13-16)36-24(26,27)28/h10-11,13,15,18-19,29H,2-9,12,14H2,1H3,(H3,30,31,32,33,34,35).
What are the key properties of 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 528.02 g/mol, XLogP of 6.10, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 69209886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).