1-[3-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone

C17H17ClF4N6O2 — CID 58039550

IUPAC1-[3-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)C1
InChIInChI=1S/C17H17ClF4N6O2/c1-9(29)28-5-4-11(7-28)24-15-25-14(23-10-2-3-13(19)12(18)6-10)26-16(27-15)30-8-17(20,21)22/h2-3,6,11H,4-5,7-8H2,1H3,(H2,23,24,25,26,27)
InChIKeyBJFIZFSRUKPOFR-UHFFFAOYSA-N
MW448.81 g/mol
LogP3.38
Rot. Bonds6

About 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone

1-[3-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone (PubChem CID 58039550) has the molecular formula C17H17ClF4N6O2 and a molecular weight of 448.81 g/mol. Its IUPAC name is 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone
PubChem CID58039550
Molecular FormulaC17H17ClF4N6O2
Molecular Weight448.81 g/mol
Exact Mass448.10
IUPAC Name1-[3-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)C1
InChIInChI=1S/C17H17ClF4N6O2/c1-9(29)28-5-4-11(7-28)24-15-25-14(23-10-2-3-13(19)12(18)6-10)26-16(27-15)30-8-17(20,21)22/h2-3,6,11H,4-5,7-8H2,1H3,(H2,23,24,25,26,27)
InChIKeyBJFIZFSRUKPOFR-UHFFFAOYSA-N
XLogP3.38
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.81
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(3-chlorophenyl)-2-N,2-N-diethyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine
CID 129285968
CID 129304807
CID 129304807
3-[4,6-Bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-1-(4-chlorophenyl)-1-methylurea
CID 57651717
4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine
CID 58039433
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58039531
N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
CID 58039542
2-N-(3-chloro-4-fluorophenyl)-6-ethoxy-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine
CID 58039737
4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
CID 58039908
N-benzyl-4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
CID 58039996
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58039999
2-N-(3-chloro-4-fluorophenyl)-4-N-propyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58040092
4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide
CID 58040248

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone (CID 58039550) is 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)C1.
What is the InChIKey of 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone?
The InChIKey is BJFIZFSRUKPOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF4N6O2/c1-9(29)28-5-4-11(7-28)24-15-25-14(23-10-2-3-13(19)12(18)6-10)26-16(27-15)30-8-17(20,21)22/h2-3,6,11H,4-5,7-8H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone?
1-[3-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone has a molecular weight of 448.81 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 58039550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).