2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine

C24H33ClF3N7O — CID 58787027

IUPAC2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1
InChIInChI=1S/C24H33ClF3N7O/c1-2-35-12-6-9-18(35)15-30-22-32-21(29-14-16-7-4-3-5-8-16)33-23(34-22)31-17-10-11-20(19(25)13-17)36-24(26,27)28/h10-11,13,16,18H,2-9,12,14-15H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyHKELYBGSNKWQCP-UHFFFAOYSA-N
MW528.02 g/mol
LogP6.06
Rot. Bonds10

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

2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 58787027) has the molecular formula C24H33ClF3N7O and a molecular weight of 528.02 g/mol. Its IUPAC name is 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID58787027
Molecular FormulaC24H33ClF3N7O
Molecular Weight528.02 g/mol
Exact Mass527.24
IUPAC Name2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1
InChIInChI=1S/C24H33ClF3N7O/c1-2-35-12-6-9-18(35)15-30-22-32-21(29-14-16-7-4-3-5-8-16)33-23(34-22)31-17-10-11-20(19(25)13-17)36-24(26,27)28/h10-11,13,16,18H,2-9,12,14-15H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyHKELYBGSNKWQCP-UHFFFAOYSA-N
XLogP6.06
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.02
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 58787027) is 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1.
What is the InChIKey of 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is HKELYBGSNKWQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClF3N7O/c1-2-35-12-6-9-18(35)15-30-22-32-21(29-14-16-7-4-3-5-8-16)33-23(34-22)31-17-10-11-20(19(25)13-17)36-24(26,27)28/h10-11,13,16,18H,2-9,12,14-15H2,1H3,(H3,29,30,31,32,33,34).
What are the key properties of 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 528.02 g/mol, XLogP of 6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58787027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).