N-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine

C21H20Cl2F2N6O2 — CID 5091828

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(N2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C21H20Cl2F2N6O2/c1-32-20-28-18(26-15-5-7-17(8-6-15)33-21(23,24)25)27-19(29-20)31-11-9-30(10-12-31)16-4-2-3-14(22)13-16/h2-8,13H,9-12H2,1H3,(H,26,27,28,29)
InChIKeyNAJOKRWQXNFCKR-UHFFFAOYSA-N
MW497.33 g/mol
LogP4.77
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine

N-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine (PubChem CID 5091828) has the molecular formula C21H20Cl2F2N6O2 and a molecular weight of 497.33 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine
PubChem CID5091828
Molecular FormulaC21H20Cl2F2N6O2
Molecular Weight497.33 g/mol
Exact Mass496.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(N2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C21H20Cl2F2N6O2/c1-32-20-28-18(26-15-5-7-17(8-6-15)33-21(23,24)25)27-19(29-20)31-11-9-30(10-12-31)16-4-2-3-14(22)13-16/h2-8,13H,9-12H2,1H3,(H,26,27,28,29)
InChIKeyNAJOKRWQXNFCKR-UHFFFAOYSA-N
XLogP4.77
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.33
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 619065
4-methoxy-6-piperidin-1-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 558859
4-methoxy-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 1273820
N-(3-chloro-4-methoxyphenyl)-4-methoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine
CID 2901969
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
CID 58039445
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 112923615
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone
CID 16955185
4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 134261303
4-methoxy-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine
CID 1077239
2-N-(4-chlorophenyl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 42477743
1-[4-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]ethanone
CID 58865645
4-(4-chloroanilino)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 30316133

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine (CID 5091828) is N-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine is COc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(N2CCN(c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine?
The InChIKey is NAJOKRWQXNFCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F2N6O2/c1-32-20-28-18(26-15-5-7-17(8-6-15)33-21(23,24)25)27-19(29-20)31-11-9-30(10-12-31)16-4-2-3-14(22)13-16/h2-8,13H,9-12H2,1H3,(H,26,27,28,29).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine?
N-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine has a molecular weight of 497.33 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 5091828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).