4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine

C37H30ClF8N11O2 — CID 158246268

IUPAC4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine
SMILESFC(F)C(F)(F)Oc1cccc(Nc2ncnc(-c3ccnc(Cl)c3)n2)c1.FC(F)C(F)(F)Oc1cccc(Nc2ncnc(-c3ccnc(N4CCCCC4)c3)n2)c1
InChIInChI=1S/C21H20F4N6O.C16H10ClF4N5O/c22-19(23)21(24,25)32-16-6-4-5-15(12-16)29-20-28-13-27-18(30-20)14-7-8-26-17(11-14)31-9-2-1-3-10-31;17-12-6-9(4-5-22-12)13-23-8-24-15(26-13)25-10-2-1-3-11(7-10)27-16(20,21)14(18)19/h4-8,11-13,19H,1-3,9-10H2,(H,27,28,29,30);1-8,14H,(H,23,24,25,26)
InChIKeyGGDOTVRJZZXVOV-UHFFFAOYSA-N
MW848.16 g/mol
LogP9.47
Rot. Bonds13

About 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine

4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine (PubChem CID 158246268) has the molecular formula C37H30ClF8N11O2 and a molecular weight of 848.16 g/mol. Its IUPAC name is 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine
PubChem CID158246268
Molecular FormulaC37H30ClF8N11O2
Molecular Weight848.16 g/mol
Exact Mass847.21
IUPAC Name4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine
SMILESFC(F)C(F)(F)Oc1cccc(Nc2ncnc(-c3ccnc(Cl)c3)n2)c1.FC(F)C(F)(F)Oc1cccc(Nc2ncnc(-c3ccnc(N4CCCCC4)c3)n2)c1
InChIInChI=1S/C21H20F4N6O.C16H10ClF4N5O/c22-19(23)21(24,25)32-16-6-4-5-15(12-16)29-20-28-13-27-18(30-20)14-7-8-26-17(11-14)31-9-2-1-3-10-31;17-12-6-9(4-5-22-12)13-23-8-24-15(26-13)25-10-2-1-3-11(7-10)27-16(20,21)14(18)19/h4-8,11-13,19H,1-3,9-10H2,(H,27,28,29,30);1-8,14H,(H,23,24,25,26)
InChIKeyGGDOTVRJZZXVOV-UHFFFAOYSA-N
XLogP9.47
TPSA148.88 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.16
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine with MolForge

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Related Compounds

6-N-(4-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
CID 134154555
6-N-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
CID 134155152
4-(6-piperazin-1-ylpyridin-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
CID 18545633
N-[3-(1,1,2,2-tetrafluoro-ethoxy)-phenyl]-4-(2-chloro-4-pyridyl)-2-pyrimidineamine
CID 19966945
N[3(1,1,2,2-tetrafluoro-ethoxy)-phenyl]-4-(2-chloro-5-pyridyl)-2-pyrimidineamine
CID 19966959
4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
CID 19967003
1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 19967026
4-(3-Phenoxyanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732371
4-[3-(2,3,4,5,6-Pentafluorophenoxy)anilino]-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732484
3-[[4-[4-[3-(1,1,2,2-Tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]pyridin-2-yl]amino]propan-1-ol
CID 23535848
4-(2-piperidin-1-ylpyridin-4-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine
CID 23535905
4-(2-chloropyridin-4-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine
CID 23535954

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine (CID 158246268) is 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine is FC(F)C(F)(F)Oc1cccc(Nc2ncnc(-c3ccnc(Cl)c3)n2)c1.FC(F)C(F)(F)Oc1cccc(Nc2ncnc(-c3ccnc(N4CCCCC4)c3)n2)c1.
What is the InChIKey of 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is GGDOTVRJZZXVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O.C16H10ClF4N5O/c22-19(23)21(24,25)32-16-6-4-5-15(12-16)29-20-28-13-27-18(30-20)14-7-8-26-17(11-14)31-9-2-1-3-10-31;17-12-6-9(4-5-22-12)13-23-8-24-15(26-13)25-10-2-1-3-11(7-10)27-16(20,21)14(18)19/h4-8,11-13,19H,1-3,9-10H2,(H,27,28,29,30);1-8,14H,(H,23,24,25,26).
What are the key properties of 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine?
4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 848.16 g/mol, XLogP of 9.47, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine;4-(2-piperidin-1-yl-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 158246268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).